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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:47:08 UTC

Update Date

2021-09-26 23:05:33 UTC

HMDB ID

HMDB0252754

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid

Description

CHEMBL3353514 belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on CHEMBL3353514. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[[(2r)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic 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


  Mrv1652309112112472D          

 33 36  0  0  0  0            999 V2000
   10.7456   -4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7456   -4.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7456   -3.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5706   -3.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5706   -4.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1540   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9404   -5.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9509   -4.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2465   -3.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0704   -3.7082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2839   -4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0190   -4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622   -5.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3703   -6.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6352   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206   -4.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081   -4.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081   -3.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831   -3.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706   -2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081   -1.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206   -2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.2214    0.0000 Cl  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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
  8 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END

HMDB0252754
     RDKit          3D
4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-ch...
 58 61  0  0  0  0  0  0  0  0999 V2000
    0.4051    0.6214    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    0.9839    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.4429   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -0.4164   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    0.7634   -0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    1.7162    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    1.3180    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.3823    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.8579    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792    0.0370    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    2.1052    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.1667   -1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -1.1304   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -1.4533   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -2.6655   -1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -3.6015   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -3.3429   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -4.5535    0.5241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -2.0951   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    2.4418    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    1.9967    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    0.6976    0.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.3190   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -1.4074   -0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.0867   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047    0.5162   -1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891    0.5950   -1.5188 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -0.1378    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5389   -0.4233    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934   -1.0416    2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -1.3318    2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -1.0528    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.4271    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    0.4022    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.4640    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.2425    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    2.2995   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    2.6023    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.8970    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    2.2676    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -0.6590    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    0.3728    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820    2.9717    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.0788   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093    0.9034   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.7219   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203   -2.9250   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -4.5933   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.9677   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    2.8505   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    3.1211    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.9194    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    2.5350    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.8730   -2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544   -0.1702    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -1.2781    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -1.8218    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -1.3353    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
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  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 22  2  1  0
 33 25  1  0
 19 13  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
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 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 26 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
M  END


  Mrv1652309112112472D          

 33 36  0  0  0  0            999 V2000
   10.7456   -4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7456   -4.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7456   -3.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5706   -3.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5706   -4.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1540   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9404   -5.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9509   -4.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2465   -3.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0704   -3.7082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2839   -4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0190   -4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622   -5.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3703   -6.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6352   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206   -4.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081   -4.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081   -3.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831   -3.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706   -2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081   -1.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206   -2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.2214    0.0000 Cl  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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  8 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252754

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CCN1C(=O)C1=CSC2=CC=CC=C12)C(=O)N(CCCC(O)=O)CC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)

> <INCHI_KEY>
MPMKMQHJHDHPBE-UHFFFAOYSA-N

> <FORMULA>
C25H25ClN2O4S

> <MOLECULAR_WEIGHT>
485.0

> <EXACT_MASS>
484.1223562

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
50.98366006875291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{1-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidin-2-yl]-N-[(3-chlorophenyl)methyl]formamido}butanoic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.1309878766666674

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.176076269897143

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9389335993909973

> <JCHEM_POLAR_SURFACE_AREA>
77.92

> <JCHEM_REFRACTIVITY>
128.28149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidin-2-yl]-N-[(3-chlorophenyl)methyl]formamido}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252754
     RDKit          3D
4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-ch...
 58 61  0  0  0  0  0  0  0  0999 V2000
    0.4051    0.6214    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    0.9839    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.4429   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -0.4164   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    0.7634   -0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    1.7162    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    1.3180    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.3823    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.8579    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792    0.0370    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    2.1052    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.1667   -1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -1.1304   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -1.4533   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -2.6655   -1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -3.6015   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -3.3429   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -4.5535    0.5241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -2.0951   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    2.4418    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    1.9967    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    0.6976    0.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.3190   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -1.4074   -0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.0867   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047    0.5162   -1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891    0.5950   -1.5188 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -0.1378    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5389   -0.4233    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934   -1.0416    2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -1.3318    2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -1.0528    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.4271    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    0.4022    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.4640    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.2425    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    2.2995   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    2.6023    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.8970    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    2.2676    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -0.6590    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    0.3728    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820    2.9717    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.0788   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093    0.9034   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.7219   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203   -2.9250   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -4.5933   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.9677   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    2.8505   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    3.1211    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.9194    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    2.5350    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.8730   -2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544   -0.1702    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -1.2781    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -1.8218    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -1.3353    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 22  2  1  0
 33 25  1  0
 19 13  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 26 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 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      20.058  -9.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.058  -7.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.058  -6.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.598  -6.049   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      21.598  -7.589   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      22.687  -8.678   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      22.289 -10.165   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      24.175  -8.279   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.727  -6.841   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      26.265  -6.922   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      26.663  -8.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.035  -9.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.116 -10.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.824 -11.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.452 -10.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.372  -9.248   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.518  -7.589   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.748  -8.922   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      17.748  -6.255   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      16.208  -6.255   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.438  -4.921   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.898  -4.921   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.128  -3.588   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.588  -3.588   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.898  -2.254   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.518  -4.921   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.748  -3.588   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.518  -2.254   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.748  -0.920   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.208  -0.920   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.438  -2.254   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.208  -3.588   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0      18.518   0.413   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    5   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    2    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11    8                                                  
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   29                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0252754
HETATM    1  C1  UNL     1       0.405   0.621   1.897  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.588   0.984   0.421  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.374   0.443  -0.517  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.079  -0.416  -1.361  1.00  0.00           O  
HETATM    5  N1  UNL     1      -1.737   0.763  -0.603  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.367   1.716   0.244  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.022   1.318   1.483  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.182   0.382   1.425  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.312   0.858   0.626  1.00  0.00           C  
HETATM   10  O2  UNL     1      -6.279   0.037   0.466  1.00  0.00           O  
HETATM   11  O3  UNL     1      -5.399   2.105   0.049  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.554   0.167  -1.658  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.133  -1.130  -1.419  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.363  -1.453  -2.022  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.981  -2.665  -1.869  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.365  -3.601  -1.091  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.162  -3.343  -0.476  1.00  0.00           C  
HETATM   18 CL1  UNL     1      -2.374  -4.553   0.524  1.00  0.00          CL  
HETATM   19  C14 UNL     1      -2.549  -2.095  -0.647  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.920   2.442   0.289  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.315   1.997   0.629  1.00  0.00           C  
HETATM   22  N2  UNL     1       1.998   0.698   0.070  1.00  0.00           N  
HETATM   23  C17 UNL     1       2.775  -0.319  -0.519  1.00  0.00           C  
HETATM   24  O4  UNL     1       2.395  -1.407  -0.964  1.00  0.00           O  
HETATM   25  C18 UNL     1       4.249  -0.087  -0.637  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.705   0.516  -1.772  1.00  0.00           C  
HETATM   27  S1  UNL     1       6.389   0.595  -1.519  1.00  0.00           S  
HETATM   28  C20 UNL     1       6.473  -0.138   0.018  1.00  0.00           C  
HETATM   29  C21 UNL     1       7.539  -0.423   0.872  1.00  0.00           C  
HETATM   30  C22 UNL     1       7.293  -1.042   2.091  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.984  -1.332   2.368  1.00  0.00           C  
HETATM   32  C24 UNL     1       4.941  -1.053   1.533  1.00  0.00           C  
HETATM   33  C25 UNL     1       5.170  -0.427   0.295  1.00  0.00           C  
HETATM   34  H1  UNL     1       1.384   0.402   2.387  1.00  0.00           H  
HETATM   35  H2  UNL     1      -0.017   1.464   2.480  1.00  0.00           H  
HETATM   36  H3  UNL     1      -0.250  -0.243   1.981  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.167   2.300  -0.361  1.00  0.00           H  
HETATM   38  H5  UNL     1      -1.643   2.602   0.433  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.319   0.897   2.249  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.405   2.268   2.024  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.885  -0.659   1.281  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.591   0.373   2.507  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.482   2.972   0.556  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.842   0.079  -2.536  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.309   0.903  -2.028  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.877  -0.722  -2.649  1.00  0.00           H  
HETATM   47  H14 UNL     1      -5.920  -2.925  -2.324  1.00  0.00           H  
HETATM   48  H15 UNL     1      -4.794  -4.593  -0.921  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.616  -1.968  -0.120  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.885   2.850  -0.739  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.560   3.121   1.089  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.546   1.919   1.709  1.00  0.00           H  
HETATM   53  H20 UNL     1       3.124   2.535   0.088  1.00  0.00           H  
HETATM   54  H21 UNL     1       4.151   0.873  -2.647  1.00  0.00           H  
HETATM   55  H22 UNL     1       8.554  -0.170   0.599  1.00  0.00           H  
HETATM   56  H23 UNL     1       8.080  -1.278   2.774  1.00  0.00           H  
HETATM   57  H24 UNL     1       5.810  -1.822   3.338  1.00  0.00           H  
HETATM   58  H25 UNL     1       3.957  -1.335   1.874  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   20   22
CONECT    3    4    4    5
CONECT    5    6   12
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   10   11
CONECT   11   43
CONECT   12   13   44   45
CONECT   13   14   14   19
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   17   48
CONECT   17   18   19   19
CONECT   19   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   33
CONECT   26   27   54
CONECT   27   28
CONECT   28   29   29   33
CONECT   29   30   55
CONECT   30   31   31   56
CONECT   31   32   57
CONECT   32   33   33   58
END

HMDB0252754
     RDKit          3D
4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-ch...
 58 61  0  0  0  0  0  0  0  0999 V2000
    0.4051    0.6214    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    0.9839    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.4429   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -0.4164   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    0.7634   -0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    1.7162    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    1.3180    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.3823    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.8579    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792    0.0370    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    2.1052    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.1667   -1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -1.1304   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -1.4533   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -2.6655   -1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -3.6015   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -3.3429   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -4.5535    0.5241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -2.0951   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    2.4418    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    1.9967    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    0.6976    0.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.3190   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -1.4074   -0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.0867   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047    0.5162   -1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891    0.5950   -1.5188 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -0.1378    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5389   -0.4233    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934   -1.0416    2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -1.3318    2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -1.0528    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.4271    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    0.4022    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.4640    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.2425    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    2.2995   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    2.6023    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.8970    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    2.2676    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -0.6590    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    0.3728    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820    2.9717    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.0788   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093    0.9034   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.7219   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203   -2.9250   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -4.5933   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.9677   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    2.8505   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    3.1211    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.9194    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    2.5350    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.8730   -2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544   -0.1702    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -1.2781    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -1.8218    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -1.3353    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
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  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  2  0
 22  2  1  0
 33 25  1  0
 19 13  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
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 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate	Generator

Chemical Formula

C₂₅H₂₅ClN₂O₄S

Average Molecular Weight

485.0

Monoisotopic Molecular Weight

484.1223562

IUPAC Name

4-{1-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidin-2-yl]-N-[(3-chlorophenyl)methyl]formamido}butanoic acid

Traditional Name

4-{1-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidin-2-yl]-N-[(3-chlorophenyl)methyl]formamido}butanoic acid

CAS Registry Number

Not Available

SMILES

CC1(CCN1C(=O)C1=CSC2=CC=CC=C12)C(=O)N(CCCC(O)=O)CC1=CC(Cl)=CC=C1

InChI Identifier

InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)

InChI Key

MPMKMQHJHDHPBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
1-benzothiophene
Benzothiophene
Thiophene carboxamide
Thiophene carboxylic acid or derivatives
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiophene
Carboxamide group
Azetidine
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organohalogen compound
Organochloride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.07	ALOGPS
logP	4.13	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128.28 m³·mol⁻¹	ChemAxon
Polarizability	50.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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-2H]-	228.34	30932474
DeepCCS	[M+Na]+	203.813	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid	CC1(CCN1C(=O)C1=CSC2=CC=CC=C12)C(=O)N(CCCC(O)=O)CC1=CC(Cl)=CC=C1	5141.5	Standard polar	33892256
4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid	CC1(CCN1C(=O)C1=CSC2=CC=CC=C12)C(=O)N(CCCC(O)=O)CC1=CC(Cl)=CC=C1	3030.5	Standard non polar	33892256
4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid	CC1(CCN1C(=O)C1=CSC2=CC=CC=C12)C(=O)N(CCCC(O)=O)CC1=CC(Cl)=CC=C1	3992.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-7940000000-d439dcb1272aa212e993	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - 4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid 10V, Positive-QTOF	splash10-000i-0224900000-1c22a1a003a390e88d78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid 20V, Positive-QTOF	splash10-03di-1910100000-e991406ba9d8ffc5ec4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid 40V, Positive-QTOF	splash10-08fr-6913000000-032f4b609819765637f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid 10V, Negative-QTOF	splash10-001i-0231900000-74a63146e5ff24b6fb24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid 20V, Negative-QTOF	splash10-001i-4963700000-e9236b64182910915d83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid 40V, Negative-QTOF	splash10-001i-3930000000-1830d64331e1cac2c782	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

58127821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70559604

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 4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid (HMDB0252754)

MOL for HMDB0252754 (4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid)

3D MOL for HMDB0252754 (4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid)

3D SDF for HMDB0252754 (4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid)

3D-SDF for HMDB0252754 (4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid)

PDB for HMDB0252754 (4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid)

3D PDB for HMDB0252754 (4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid)

SMILES for HMDB0252754 (4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid)

INCHI for HMDB0252754 (4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid)

Structure for HMDB0252754 (4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid)

3D Structure for HMDB0252754 (4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra