(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

C13H15ClNO3- — CID 2363260

IUPAC(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C13H16ClNO3/c1-3-8(2)11(13(17)18)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)/p-1/t8-,11+/m0/s1
InChIKeyLASGEJISYLOCTM-GZMMTYOYSA-M
MW268.72 g/mol
LogP1.23
Rot. Bonds5

About (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (PubChem CID 2363260) has the molecular formula C13H15ClNO3- and a molecular weight of 268.72 g/mol. Its IUPAC name is (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
PubChem CID2363260
Molecular FormulaC13H15ClNO3-
Molecular Weight268.72 g/mol
Exact Mass268.07
IUPAC Name(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C13H16ClNO3/c1-3-8(2)11(13(17)18)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)/p-1/t8-,11+/m0/s1
InChIKeyLASGEJISYLOCTM-GZMMTYOYSA-M
XLogP1.23
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate 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,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2-amino-2-oxoethyl) (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2455107
2-[[2-[(4-chlorobenzoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 119171288
N-[(2S,3S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613124
4-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 119504568
4-chloro-N-propan-2-ylbenzamide
CID 24045
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 112760065
4-chloro-N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(propylamino)ethyl]amino]pentan-2-yl]benzamide
CID 35352443
(4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 27917791
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 119372812
(4-methoxyphenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 16578612
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (CID 2363260) is (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is CC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)[O-].
What is the InChIKey of (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is LASGEJISYLOCTM-GZMMTYOYSA-M. The full InChI is InChI=1S/C13H16ClNO3/c1-3-8(2)11(13(17)18)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)/p-1/t8-,11+/m0/s1.
What are the key properties of (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 268.72 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 2363260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).