(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid

C13H16ClNO4S — CID 107822996

IUPAC(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(CSCc1cccc(Cl)c1)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c14-10-3-1-2-9(6-10)7-20-8-12(17)15-11(4-5-16)13(18)19/h1-3,6,11,16H,4-5,7-8H2,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyYJIHGWFKJXRCQP-LLVKDONJSA-N
MW317.79 g/mol
LogP1.52
Rot. Bonds8

About (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid

(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107822996) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
PubChem CID107822996
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(CSCc1cccc(Cl)c1)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c14-10-3-1-2-9(6-10)7-20-8-12(17)15-11(4-5-16)13(18)19/h1-3,6,11,16H,4-5,7-8H2,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyYJIHGWFKJXRCQP-LLVKDONJSA-N
XLogP1.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid
CID 62480716
2-[(3-chlorophenyl)methylsulfanyl]-N-(1-hydroxypentan-3-yl)acetamide
CID 109478805
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 82846214
N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 60629254
2-benzylsulfanyl-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7377224
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
2-[(2-benzylsulfanylacetyl)amino]-4-sulfanylbutanoic acid
CID 114212579
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 80750189
2-[(3-chlorophenyl)methylsulfanyl]-N-(6-hydroxyhexyl)acetamide
CID 103918794
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61417460
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid
CID 65223654

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid (CID 107822996) is (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid is O=C(CSCc1cccc(Cl)c1)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is YJIHGWFKJXRCQP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-10-3-1-2-9(6-10)7-20-8-12(17)15-11(4-5-16)13(18)19/h1-3,6,11,16H,4-5,7-8H2,(H,15,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid?
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 317.79 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).