(2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid

C13H16ClNO3 — CID 1474188

IUPAC(2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h3-5,7-8,11H,6H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyLGOVJYSFGRMIAB-NSHDSACASA-N
MW269.73 g/mol
LogP2.57
Rot. Bonds5

About (2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid

(2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 1474188) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid
PubChem CID1474188
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h3-5,7-8,11H,6H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyLGOVJYSFGRMIAB-NSHDSACASA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(3-chlorobenzoyl)amino]-4-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid (CID 1474188) is (2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is LGOVJYSFGRMIAB-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h3-5,7-8,11H,6H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 1474188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).