(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid

C15H20ClNO3S — CID 61172556

IUPAC(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-3-10(2)14(15(19)20)17-13(18)8-9-21-12-6-4-11(16)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10?,14-/m0/s1
InChIKeyMWZODICZGLJXPQ-SBNLOKMTSA-N
MW329.85 g/mol
LogP3.44
Rot. Bonds8

About (2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid

(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid (PubChem CID 61172556) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is (2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
PubChem CID61172556
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-3-10(2)14(15(19)20)17-13(18)8-9-21-12-6-4-11(16)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10?,14-/m0/s1
InChIKeyMWZODICZGLJXPQ-SBNLOKMTSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873
methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578355
3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43238728
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid
CID 43356411
3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79252540
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100106
3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid
CID 43240680
N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid (CID 61172556) is (2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid?
The InChIKey is MWZODICZGLJXPQ-SBNLOKMTSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-3-10(2)14(15(19)20)17-13(18)8-9-21-12-6-4-11(16)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10?,14-/m0/s1.
What are the key properties of (2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid?
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid has a molecular weight of 329.85 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61172556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).