(2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid

C16H22ClNO3 — CID 107144182

IUPAC(2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H22ClNO3/c1-3-4-5-14(16(20)21)18-15(19)9-8-12-7-6-11(2)13(17)10-12/h6-7,10,14H,3-5,8-9H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyBJXKHAAXMUYETL-AWEZNQCLSA-N
MW311.81 g/mol
LogP3.34
Rot. Bonds8

About (2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid

(2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid (PubChem CID 107144182) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid
PubChem CID107144182
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H22ClNO3/c1-3-4-5-14(16(20)21)18-15(19)9-8-12-7-6-11(2)13(17)10-12/h6-7,10,14H,3-5,8-9H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyBJXKHAAXMUYETL-AWEZNQCLSA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic 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

(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
CID 107144250
3-(3-chloro-4-methylphenyl)-N-(1-hydroxypropan-2-yl)propanamide
CID 43418633
3-(3-chloro-4-methylphenyl)-N-[(2R)-1-hydroxypropan-2-yl]propanamide
CID 79027775
3-(3-chloro-4-methylphenyl)-N-(1-phenylethyl)propanamide
CID 42925205
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid
CID 120703142
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid
CID 120614077
2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid
CID 43619035
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid (CID 107144182) is (2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCc1ccc(C)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid?
The InChIKey is BJXKHAAXMUYETL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-3-4-5-14(16(20)21)18-15(19)9-8-12-7-6-11(2)13(17)10-12/h6-7,10,14H,3-5,8-9H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid?
(2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid has a molecular weight of 311.81 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid is sourced from PubChem (CID 107144182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).