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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:39:23 UTC

Update Date

2021-09-26 23:07:15 UTC

HMDB ID

HMDB0253798

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid

Description

3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid, also known as debio 0719, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Based on a literature review very few articles have been published on 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112114392D          

 32 34  0  0  0  0            999 V2000
   -4.2696    3.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    4.7045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    4.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    2.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    2.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    1.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809    0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393   -0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9371   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786    0.7432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0253798
     RDKit          3D
3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-y...
 55 57  0  0  0  0  0  0  0  0999 V2000
   -1.3471   -3.4254    4.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -2.6807    3.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -2.8418    3.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -1.9645    3.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -1.1386    2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.0267    1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.8320    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    1.8600    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    2.0789    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    3.1972   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    2.6036   -2.4942 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    1.3584   -2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    2.0834   -2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938    1.1295   -2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778   -0.0746   -2.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1956    1.5423   -1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696    1.2215    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    0.1952    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -1.5741    2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.0415    2.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.5594    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -2.5060    0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -1.0447    0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -1.6000   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185   -2.2599    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344   -0.5759   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443   -0.3111   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927    0.6477   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    1.3567   -3.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    1.0768   -3.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    0.1333   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -0.1326   -1.7753 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -2.7857    4.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -4.0161    5.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -4.2053    3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902    0.7316    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    2.5438   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    3.6498   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    4.0022   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591    0.5670   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    0.9404   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682    2.7864   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    2.6606   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.8180   -2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    1.3555    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -0.4818    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -0.2482    2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -2.4158   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -3.0635    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260   -1.5039    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -2.7100   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -0.8260   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233    0.8602   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540    2.1077   -4.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.6743   -3.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 17 18  2  0
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 19  2  1  0
 31 26  1  0
 18  6  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
M  END


  Mrv1652309112114392D          

 32 34  0  0  0  0            999 V2000
   -4.2696    3.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    4.7045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    4.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    2.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    2.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    1.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809    0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393   -0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9371   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786    0.7432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253798

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC(=O)NC1=C(ON=C1C)C1=CC=C(CSCCC(O)=O)C=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)

> <INCHI_KEY>
LLIFMNUXGDHTRO-UHFFFAOYSA-N

> <FORMULA>
C23H23ClN2O5S

> <MOLECULAR_WEIGHT>
474.96

> <EXACT_MASS>
474.1016207

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.97942194361734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
5.120729111000001

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.427857889868635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.588326435596925

> <JCHEM_PKA_STRONGEST_BASIC>
0.6693952575074409

> <JCHEM_POLAR_SURFACE_AREA>
101.66000000000001

> <JCHEM_REFRACTIVITY>
125.75669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253798
     RDKit          3D
3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-y...
 55 57  0  0  0  0  0  0  0  0999 V2000
   -1.3471   -3.4254    4.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -2.6807    3.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -2.8418    3.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -1.9645    3.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -1.1386    2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.0267    1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.8320    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    1.8600    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    2.0789    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    3.1972   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    2.6036   -2.4942 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    1.3584   -2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    2.0834   -2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938    1.1295   -2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778   -0.0746   -2.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1956    1.5423   -1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696    1.2215    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    0.1952    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -1.5741    2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.0415    2.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.5594    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -2.5060    0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -1.0447    0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -1.6000   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185   -2.2599    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344   -0.5759   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443   -0.3111   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927    0.6477   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    1.3567   -3.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    1.0768   -3.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    0.1333   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -0.1326   -1.7753 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -2.7857    4.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -4.0161    5.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -4.2053    3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902    0.7316    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    2.5438   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    3.6498   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    4.0022   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591    0.5670   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    0.9404   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682    2.7864   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    2.6606   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.8180   -2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    1.3555    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -0.4818    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -0.2482    2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -2.4158   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -3.0635    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260   -1.5039    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -2.7100   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -0.8260   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233    0.8602   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540    2.1077   -4.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.6743   -3.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 17 18  2  0
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 19  2  1  0
 31 26  1  0
 18  6  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -7.970   7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.438   7.448   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.668   8.782   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      -4.162   8.462   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.408   6.304   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.728   4.797   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -7.193   4.321   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.337   5.352   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -7.513   2.815   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.978   2.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.122   3.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.298   0.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.153  -0.198   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.473  -1.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.938  -2.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.083  -1.149   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.762   0.357   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0     -11.907   1.387   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20    5   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0253798
HETATM    1  C1  UNL     1      -1.347  -3.425   4.177  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.179  -2.681   3.659  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.130  -2.842   3.846  1.00  0.00           N  
HETATM    4  O1  UNL     1       1.807  -1.964   3.201  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.000  -1.139   2.526  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.426  -0.027   1.690  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.574   0.832   1.046  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.056   1.860   0.259  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.406   2.079   0.079  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.919   3.197  -0.789  1.00  0.00           C  
HETATM   11  S1  UNL     1       3.150   2.604  -2.494  1.00  0.00           S  
HETATM   12  C9  UNL     1       4.499   1.358  -2.529  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.778   2.083  -2.190  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.894   1.129  -2.193  1.00  0.00           C  
HETATM   15  O2  UNL     1       6.678  -0.075  -2.451  1.00  0.00           O  
HETATM   16  O3  UNL     1       8.196   1.542  -1.913  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.270   1.222   0.723  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.779   0.195   1.509  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.269  -1.574   2.801  1.00  0.00           C  
HETATM   20  N2  UNL     1      -1.500  -1.042   2.334  1.00  0.00           N  
HETATM   21  C15 UNL     1      -2.135  -1.559   1.178  1.00  0.00           C  
HETATM   22  O4  UNL     1      -1.598  -2.506   0.561  1.00  0.00           O  
HETATM   23  O5  UNL     1      -3.325  -1.045   0.721  1.00  0.00           O  
HETATM   24  C16 UNL     1      -3.912  -1.600  -0.441  1.00  0.00           C  
HETATM   25  C17 UNL     1      -5.218  -2.260   0.029  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.234  -0.576  -1.451  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.544  -0.311  -1.758  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.893   0.648  -2.698  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.909   1.357  -3.345  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.586   1.077  -3.022  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.249   0.133  -2.097  1.00  0.00           C  
HETATM   32 CL1  UNL     1      -1.547  -0.133  -1.775  1.00  0.00          CL  
HETATM   33  H1  UNL     1      -2.140  -2.786   4.566  1.00  0.00           H  
HETATM   34  H2  UNL     1      -0.971  -4.016   5.064  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.698  -4.205   3.460  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.490   0.732   1.143  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.368   2.544  -0.253  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.840   3.650  -0.373  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.158   4.002  -0.842  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.259   0.567  -1.786  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.538   0.940  -3.538  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.968   2.786  -3.058  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.666   2.661  -1.249  1.00  0.00           H  
HETATM   44  H12 UNL     1       8.750   1.818  -2.723  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.341   1.356   0.610  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.460  -0.482   2.017  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.979  -0.248   2.827  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.294  -2.416  -0.856  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.002  -3.064   0.752  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.826  -1.504   0.582  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.761  -2.710  -0.823  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.375  -0.826  -1.293  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.923   0.860  -2.944  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.154   2.108  -4.080  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.848   1.674  -3.570  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   19
CONECT    3    4
CONECT    4    5
CONECT    5    6   19   19
CONECT    6    7    7   18
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10   17
CONECT   10   11   38   39
CONECT   11   12
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   15   16
CONECT   16   44
CONECT   17   18   18   45
CONECT   18   46
CONECT   19   20
CONECT   20   21   47
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   26   48
CONECT   25   49   50   51
CONECT   26   27   27   31
CONECT   27   28   52
CONECT   28   29   29   53
CONECT   29   30   54
CONECT   30   31   31   55
CONECT   31   32
END

HMDB0253798
     RDKit          3D
3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-y...
 55 57  0  0  0  0  0  0  0  0999 V2000
   -1.3471   -3.4254    4.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -2.6807    3.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -2.8418    3.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -1.9645    3.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -1.1386    2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.0267    1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.8320    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    1.8600    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    2.0789    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    3.1972   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    2.6036   -2.4942 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    1.3584   -2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    2.0834   -2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938    1.1295   -2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778   -0.0746   -2.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1956    1.5423   -1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696    1.2215    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    0.1952    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -1.5741    2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.0415    2.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.5594    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -2.5060    0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -1.0447    0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -1.6000   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185   -2.2599    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344   -0.5759   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443   -0.3111   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927    0.6477   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    1.3567   -3.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    1.0768   -3.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    0.1333   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -0.1326   -1.7753 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -2.7857    4.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -4.0161    5.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -4.2053    3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902    0.7316    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    2.5438   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    3.6498   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    4.0022   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591    0.5670   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    0.9404   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682    2.7864   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    2.6606   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.8180   -2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    1.3555    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -0.4818    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -0.2482    2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -2.4158   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -3.0635    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260   -1.5039    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -2.7100   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -0.8260   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233    0.8602   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540    2.1077   -4.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.6743   -3.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 17 18  2  0
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 19  2  1  0
 31 26  1  0
 18  6  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoate	Generator
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulphanyl]propanoate	Generator
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulphanyl]propanoic acid	Generator
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl amino)-3-methyl-5-isoxazolyl) benzylsulfanyl) propanoic acid	HMDB
Debio 0719	HMDB

Chemical Formula

C₂₃H₂₃ClN₂O₅S

Average Molecular Weight

474.96

Monoisotopic Molecular Weight

474.1016207

IUPAC Name

3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid

Traditional Name

3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(OC(=O)NC1=C(ON=C1C)C1=CC=C(CSCCC(O)=O)C=C1)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)

InChI Key

LLIFMNUXGDHTRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Azole
Heteroaromatic compound
Isoxazole
Carbamic acid ester
Carbonic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Thioether
Dialkylthioether
Sulfenyl compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.46	ALOGPS
logP	5.12	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	0.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	125.76 m³·mol⁻¹	ChemAxon
Polarizability	47.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.12	30932474
DeepCCS	[M-H]-	198.762	30932474
DeepCCS	[M-2H]-	232.892	30932474
DeepCCS	[M+Na]+	208.41	30932474
AllCCS	[M+H]+	210.8	32859911
AllCCS	[M+H-H2O]+	208.7	32859911
AllCCS	[M+NH4]+	212.6	32859911
AllCCS	[M+Na]+	213.2	32859911
AllCCS	[M-H]-	200.9	32859911
AllCCS	[M+Na-2H]-	201.3	32859911
AllCCS	[M+HCOO]-	201.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.5613 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.35 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2968.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	374.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	212.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	196.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	177.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	780.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	911.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1564.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	648.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1652.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	500.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	527.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	204.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	195.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid	CC(OC(=O)NC1=C(ON=C1C)C1=CC=C(CSCCC(O)=O)C=C1)C1=CC=CC=C1Cl	4927.7	Standard polar	33892256
3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid	CC(OC(=O)NC1=C(ON=C1C)C1=CC=C(CSCCC(O)=O)C=C1)C1=CC=CC=C1Cl	3473.2	Standard non polar	33892256
3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid	CC(OC(=O)NC1=C(ON=C1C)C1=CC=C(CSCCC(O)=O)C=C1)C1=CC=CC=C1Cl	3774.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid,2TMS,isomer #1	CC1=NOC(C2=CC=C(CSCCC(=O)O[Si](C)(C)C)C=C2)=C1N(C(=O)OC(C)C1=CC=CC=C1Cl)[Si](C)(C)C	3751.0	Semi standard non polar	33892256
3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid,2TMS,isomer #1	CC1=NOC(C2=CC=C(CSCCC(=O)O[Si](C)(C)C)C=C2)=C1N(C(=O)OC(C)C1=CC=CC=C1Cl)[Si](C)(C)C	3063.8	Standard non polar	33892256
3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid,2TMS,isomer #1	CC1=NOC(C2=CC=C(CSCCC(=O)O[Si](C)(C)C)C=C2)=C1N(C(=O)OC(C)C1=CC=CC=C1Cl)[Si](C)(C)C	4567.1	Standard polar	33892256
3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid,2TBDMS,isomer #1	CC1=NOC(C2=CC=C(CSCCC(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1N(C(=O)OC(C)C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C	4165.9	Semi standard non polar	33892256
3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid,2TBDMS,isomer #1	CC1=NOC(C2=CC=C(CSCCC(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1N(C(=O)OC(C)C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C	3495.3	Standard non polar	33892256
3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid,2TBDMS,isomer #1	CC1=NOC(C2=CC=C(CSCCC(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1N(C(=O)OC(C)C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C	4624.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-4932300000-244b7cf5fee370df78ee	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8543110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10367662

PDB ID

Not Available

ChEBI ID

91194

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid (HMDB0253798)

MOL for HMDB0253798 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

3D MOL for HMDB0253798 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

3D SDF for HMDB0253798 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

3D-SDF for HMDB0253798 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

PDB for HMDB0253798 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

3D PDB for HMDB0253798 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

SMILES for HMDB0253798 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

INCHI for HMDB0253798 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

Structure for HMDB0253798 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

3D Structure for HMDB0253798 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra