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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:56:26 UTC

Update Date

2021-09-26 23:01:09 UTC

HMDB ID

HMDB0249974

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid

Description

(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic 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

  Mrv1652309112108562D          

 30 32  0  0  0  0            999 V2000
    0.3053  -11.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178  -10.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428  -10.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -9.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -9.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -9.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -9.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553   -8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678   -9.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553   -9.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -9.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -9.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053   -8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303   -8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428   -7.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8072   -6.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203   -6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1348   -6.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9632   -7.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8884   -6.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9747   -5.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7284   -5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3958   -5.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096   -6.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559   -6.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002   -6.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928  -10.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178  -10.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803  -11.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0249974
     RDKit          3D
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-pro...
 58 60  0  0  0  0  0  0  0  0999 V2000
   -8.1275    1.2657    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1896    0.0774    2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -0.7708    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8903   -0.2782   -0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715    0.0346   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -1.1761   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823   -0.9826   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -0.6400    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -0.4541   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -0.6074   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.4386   -1.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -0.0952   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -0.0177   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820    0.3364   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903   -0.4583   -0.6999 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    0.2568   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573   -0.2697    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284   -1.5913    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114   -2.0608    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8537   -1.1881    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4858    0.1346    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075    0.5776    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    1.4826    0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127    1.5870   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    2.8446   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.9507   -2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -1.1361   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0736    1.3020   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    2.1816    0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    1.6787   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0868    0.9286    2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7421    2.0756    2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3662    1.5912    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588   -0.5427    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.4557    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3176   -1.1335    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7108   -1.7343    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708   -0.4417   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286    0.1412   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281   -1.6284    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434   -1.9653   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.5111    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.1877    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.7868   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.9648   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.7481   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -0.9925   -2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577   -2.2576   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3038   -3.0964    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7934   -1.5487    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    0.8001    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    1.6240    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    3.6340   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    3.1389    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    2.6319   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -1.0732   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -1.4046   -2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    2.0796    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 10 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 27  7  1  0
 24 14  2  0
 22 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  1  0
M  END

  Mrv1652309112108562D          

 30 32  0  0  0  0            999 V2000
    0.3053  -11.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178  -10.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428  -10.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -9.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -9.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -9.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -9.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553   -8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678   -9.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553   -9.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -9.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -9.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053   -8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303   -8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428   -7.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8072   -6.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203   -6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1348   -6.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9632   -7.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8884   -6.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9747   -5.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7284   -5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3958   -5.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096   -6.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559   -6.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002   -6.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928  -10.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178  -10.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803  -11.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249974

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCNC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O4/c1-3-14-25-22(24(27)28)16-18-9-11-20(12-10-18)29-15-13-21-17(2)30-23(26-21)19-7-5-4-6-8-19/h4-12,22,25H,3,13-16H2,1-2H3,(H,27,28)

> <INCHI_KEY>
RDGUFKZGMLPVHL-UHFFFAOYSA-N

> <FORMULA>
C24H28N2O4

> <MOLECULAR_WEIGHT>
408.498

> <EXACT_MASS>
408.20490739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.6108770466156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
1.96954907193793

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.807637084560422

> <JCHEM_PKA_STRONGEST_BASIC>
10.71657974717338

> <JCHEM_POLAR_SURFACE_AREA>
84.59

> <JCHEM_REFRACTIVITY>
125.37720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249974
     RDKit          3D
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-pro...
 58 60  0  0  0  0  0  0  0  0999 V2000
   -8.1275    1.2657    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1896    0.0774    2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -0.7708    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8903   -0.2782   -0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715    0.0346   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -1.1761   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823   -0.9826   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -0.6400    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -0.4541   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -0.6074   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.4386   -1.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -0.0952   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -0.0177   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820    0.3364   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903   -0.4583   -0.6999 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    0.2568   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573   -0.2697    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284   -1.5913    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114   -2.0608    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8537   -1.1881    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4858    0.1346    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075    0.5776    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    1.4826    0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127    1.5870   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    2.8446   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.9507   -2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -1.1361   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0736    1.3020   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    2.1816    0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    1.6787   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0868    0.9286    2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7421    2.0756    2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3662    1.5912    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588   -0.5427    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.4557    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3176   -1.1335    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7108   -1.7343    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708   -0.4417   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286    0.1412   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281   -1.6284    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434   -1.9653   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.5111    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.1877    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.7868   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.9648   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.7481   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -0.9925   -2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577   -2.2576   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3038   -3.0964    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7934   -1.5487    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    0.8001    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    1.6240    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    3.6340   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    3.1389    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    2.6319   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -1.0732   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -1.4046   -2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    2.0796    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 10 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 27  7  1  0
 24 14  2  0
 22 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  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       0.570 -20.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.340 -19.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.880 -19.511   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.650 -18.178   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.190 -18.178   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.960 -16.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.500 -16.844   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.270 -15.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.810 -15.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.580 -16.844   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.810 -18.178   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.270 -18.178   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.120 -16.844   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.890 -15.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.430 -15.510   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.200 -14.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.573 -12.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.718 -11.739   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.052 -12.509   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      16.731 -14.016   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      18.458 -11.883   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.619 -10.351   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.026  -9.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.272 -10.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.111 -12.162   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.704 -12.788   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.067 -12.450   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.960 -19.511   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.500 -19.511   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.190 -20.845   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   16                                                       
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   17                                                            
CONECT   28    5   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0249974
HETATM    1  C1  UNL     1      -8.127   1.266   2.161  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.190   0.077   2.179  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.232  -0.771   0.968  1.00  0.00           C  
HETATM    4  N1  UNL     1      -6.890  -0.278  -0.288  1.00  0.00           N  
HETATM    5  C4  UNL     1      -5.571   0.035  -0.642  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.697  -1.176  -0.509  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.282  -0.983  -0.853  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.339  -0.640   0.091  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.006  -0.454  -0.213  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.559  -0.607  -1.499  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.762  -0.439  -1.882  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.818  -0.095  -1.027  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.064  -0.018  -1.862  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.282   0.336  -1.091  1.00  0.00           C  
HETATM   15  N2  UNL     1       5.290  -0.458  -0.700  1.00  0.00           N  
HETATM   16  C13 UNL     1       6.225   0.257  -0.012  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.457  -0.270   0.564  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.828  -1.591   0.475  1.00  0.00           C  
HETATM   19  C16 UNL     1       9.011  -2.061   1.034  1.00  0.00           C  
HETATM   20  C17 UNL     1       9.854  -1.188   1.707  1.00  0.00           C  
HETATM   21  C18 UNL     1       9.486   0.135   1.799  1.00  0.00           C  
HETATM   22  C19 UNL     1       8.308   0.578   1.235  1.00  0.00           C  
HETATM   23  O2  UNL     1       5.771   1.483   0.007  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.613   1.587  -0.623  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.812   2.845  -0.792  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.481  -0.951  -2.469  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.821  -1.136  -2.155  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.074   1.302  -0.192  1.00  0.00           C  
HETATM   29  O3  UNL     1      -5.722   2.182   0.419  1.00  0.00           O  
HETATM   30  O4  UNL     1      -3.720   1.679  -0.421  1.00  0.00           O  
HETATM   31  H1  UNL     1      -9.087   0.929   2.607  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.742   2.076   2.804  1.00  0.00           H  
HETATM   33  H3  UNL     1      -8.366   1.591   1.128  1.00  0.00           H  
HETATM   34  H4  UNL     1      -7.459  -0.543   3.098  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.179   0.456   2.430  1.00  0.00           H  
HETATM   36  H6  UNL     1      -8.318  -1.134   0.887  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.711  -1.734   1.246  1.00  0.00           H  
HETATM   38  H8  UNL     1      -7.571  -0.442  -1.060  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.629   0.141  -1.819  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.728  -1.628   0.501  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.143  -1.965  -1.185  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.659  -0.511   1.114  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.323  -0.188   0.561  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.624   0.787  -0.407  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.950  -0.965  -0.323  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.873   0.748  -2.653  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.176  -0.993  -2.375  1.00  0.00           H  
HETATM   48  H18 UNL     1       7.158  -2.258  -0.052  1.00  0.00           H  
HETATM   49  H19 UNL     1       9.304  -3.096   0.965  1.00  0.00           H  
HETATM   50  H20 UNL     1      10.793  -1.549   2.153  1.00  0.00           H  
HETATM   51  H21 UNL     1      10.152   0.800   2.326  1.00  0.00           H  
HETATM   52  H22 UNL     1       8.038   1.624   1.320  1.00  0.00           H  
HETATM   53  H23 UNL     1       4.469   3.634  -1.215  1.00  0.00           H  
HETATM   54  H24 UNL     1       3.351   3.139   0.163  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.059   2.632  -1.576  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.124  -1.073  -3.499  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.532  -1.405  -2.923  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.246   2.080   0.373  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38
CONECT    5    6   28   39
CONECT    6    7   40   41
CONECT    7    8    8   27
CONECT    8    9   42
CONECT    9   10   10   43
CONECT   10   11   26
CONECT   11   12
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   24   24
CONECT   15   16   16
CONECT   16   17   23
CONECT   17   18   18   22
CONECT   18   19   48
CONECT   19   20   20   49
CONECT   20   21   50
CONECT   21   22   22   51
CONECT   22   52
CONECT   23   24
CONECT   24   25
CONECT   25   53   54   55
CONECT   26   27   27   56
CONECT   27   57
CONECT   28   29   29   30
CONECT   30   58
END

HMDB0249974
     RDKit          3D
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-pro...
 58 60  0  0  0  0  0  0  0  0999 V2000
   -8.1275    1.2657    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1896    0.0774    2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -0.7708    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8903   -0.2782   -0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715    0.0346   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -1.1761   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823   -0.9826   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -0.6400    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -0.4541   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -0.6074   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.4386   -1.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -0.0952   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -0.0177   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820    0.3364   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903   -0.4583   -0.6999 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    0.2568   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573   -0.2697    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284   -1.5913    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114   -2.0608    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8537   -1.1881    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4858    0.1346    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075    0.5776    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    1.4826    0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127    1.5870   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    2.8446   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.9507   -2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -1.1361   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0736    1.3020   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    2.1816    0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    1.6787   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0868    0.9286    2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7421    2.0756    2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3662    1.5912    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588   -0.5427    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.4557    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3176   -1.1335    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7108   -1.7343    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708   -0.4417   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286    0.1412   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281   -1.6284    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434   -1.9653   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.5111    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.1877    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.7868   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.9648   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.7481   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -0.9925   -2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577   -2.2576   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3038   -3.0964    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7934   -1.5487    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    0.8001    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    1.6240    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    3.6340   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    3.1389    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    2.6319   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -1.0732   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -1.4046   -2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    2.0796    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 10 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 27  7  1  0
 24 14  2  0
 22 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionate	Generator
3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-(propylamino)propanoate	HMDB

Chemical Formula

C₂₄H₂₈N₂O₄

Average Molecular Weight

408.498

Monoisotopic Molecular Weight

408.20490739

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCNC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C24H28N2O4/c1-3-14-25-22(24(27)28)16-18-9-11-20(12-10-18)29-15-13-21-17(2)30-23(26-21)19-7-5-4-6-8-19/h4-12,22,25H,3,13-16H2,1-2H3,(H,27,28)

InChI Key

RDGUFKZGMLPVHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Phenyl-1,3-oxazole
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
2,4,5-trisubstituted 1,3-oxazole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Azole
Oxazole
Heteroaromatic compound
Amino acid
Organoheterocyclic compound
Azacycle
Secondary amine
Oxacycle
Carboxylic acid
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
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	3.33	ALOGPS
logP	1.97	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	10.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.59 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	125.38 m³·mol⁻¹	ChemAxon
Polarizability	46.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	206.293	30932474
DeepCCS	[M-H]-	203.849	30932474
DeepCCS	[M-2H]-	238.692	30932474
DeepCCS	[M+Na]+	214.888	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid	CCCNC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)C(O)=O	4396.7	Standard polar	33892256
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid	CCCNC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)C(O)=O	3372.8	Standard non polar	33892256
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid	CCCNC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)C(O)=O	3385.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid,2TMS,isomer #1	CCCN(C(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3465.5	Semi standard non polar	33892256
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid,2TMS,isomer #1	CCCN(C(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3299.2	Standard non polar	33892256
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid,2TMS,isomer #1	CCCN(C(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4094.0	Standard polar	33892256
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid,2TBDMS,isomer #1	CCCN(C(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3875.9	Semi standard non polar	33892256
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid,2TBDMS,isomer #1	CCCN(C(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3673.3	Standard non polar	33892256
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid,2TBDMS,isomer #1	CCCN(C(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4201.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7987000000-f1c4c886aa99c5575960	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid 10V, Positive-QTOF	splash10-0bt9-0009500000-3ce6a881021abce5c2cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid 20V, Positive-QTOF	splash10-03di-0219000000-2a00c4b84e1d48dd8ae2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid 40V, Positive-QTOF	splash10-000i-5924000000-a660cdef4b427fb0298a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid 10V, Negative-QTOF	splash10-03dr-1219200000-06ebce6807a053ebaa6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid 20V, Negative-QTOF	splash10-115d-2359200000-412233a2091e2c4342a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid 40V, Negative-QTOF	splash10-00fs-9500000000-49f0451a06f1134a2f42	2021-10-12	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

11242595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22229302

PDB ID

Not Available

ChEBI ID

Not Available

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 (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid (HMDB0249974)

MOL for HMDB0249974 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

3D MOL for HMDB0249974 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

3D SDF for HMDB0249974 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

3D-SDF for HMDB0249974 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

PDB for HMDB0249974 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

3D PDB for HMDB0249974 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

SMILES for HMDB0249974 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

INCHI for HMDB0249974 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

Structure for HMDB0249974 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

3D Structure for HMDB0249974 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra