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

C13H17ClN2O3 — CID 59813104

IUPAC(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-7(2)5-11(13(18)19)16-12(17)8-3-4-10(15)9(14)6-8/h3-4,6-7,11H,5,15H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyIWVVPBIOZKMGDH-NSHDSACASA-N
MW284.74 g/mol
LogP2.15
Rot. Bonds5

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

(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 59813104) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid
PubChem CID59813104
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-7(2)5-11(13(18)19)16-12(17)8-3-4-10(15)9(14)6-8/h3-4,6-7,11H,5,15H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyIWVVPBIOZKMGDH-NSHDSACASA-N
XLogP2.15
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-2-[(4-amino-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

Related Compounds

(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 82832858
(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 107825070
(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 103870110
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid
CID 90079474
methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate
CID 68641791
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
(2R)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 78975722
(2R)-4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)pentanoic acid
CID 78975834
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid (CID 59813104) is (2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is IWVVPBIOZKMGDH-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-7(2)5-11(13(18)19)16-12(17)8-3-4-10(15)9(14)6-8/h3-4,6-7,11H,5,15H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 59813104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).