(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid

C13H16ClNO4S — CID 104964640

IUPAC(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-8(16)12(13(18)19)15-11(17)6-7-20-10-5-3-2-4-9(10)14/h2-5,8,12,16H,6-7H2,1H3,(H,15,17)(H,18,19)/t8-,12+/m1/s1
InChIKeyKNYDIITXGHCMOA-PELKAZGASA-N
MW317.79 g/mol
LogP1.77
Rot. Bonds7

About (2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid (PubChem CID 104964640) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is (2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
PubChem CID104964640
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-8(16)12(13(18)19)15-11(17)6-7-20-10-5-3-2-4-9(10)14/h2-5,8,12,16H,6-7H2,1H3,(H,15,17)(H,18,19)/t8-,12+/m1/s1
InChIKeyKNYDIITXGHCMOA-PELKAZGASA-N
XLogP1.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 43238727
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 61137724
3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43238728
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535
N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 120505086
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
CID 112733017
2-[[2-(2-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 43175926
4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid
CID 43240166
2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid
CID 65219946
3-(2-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)propanamide
CID 43390274
N'-[3-(2-chlorophenyl)sulfanylpropanoyl]-2-methylpropanehydrazide
CID 78786049

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid (CID 104964640) is (2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)CCSc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid?
The InChIKey is KNYDIITXGHCMOA-PELKAZGASA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8(16)12(13(18)19)15-11(17)6-7-20-10-5-3-2-4-9(10)14/h2-5,8,12,16H,6-7H2,1H3,(H,15,17)(H,18,19)/t8-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid has a molecular weight of 317.79 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).