4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid

C13H17ClN2O3 — CID 61399074

IUPAC4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-3-7(2)11(15)12(17)16-8-4-5-9(13(18)19)10(14)6-8/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1
InChIKeyNDKXNWNWVNDYLM-QRIDDKLISA-N
MW284.74 g/mol
LogP2.35
Rot. Bonds5

About 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid

4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid (PubChem CID 61399074) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
PubChem CID61399074
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-3-7(2)11(15)12(17)16-8-4-5-9(13(18)19)10(14)6-8/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1
InChIKeyNDKXNWNWVNDYLM-QRIDDKLISA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-3-methylpentanamide
CID 119776940
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid
CID 107208045
2-amino-N-(3-chloro-4-methoxyphenyl)-3-methylpentanamide
CID 24707805
4-(2-aminopentanoylamino)-2-chlorobenzoic acid
CID 61399026
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
(2S,3S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylpentanamide
CID 61260000
2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 119178957
2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
CID 62945460
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylpentanamide
CID 43711077
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid (CID 61399074) is 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid is CCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid?
The InChIKey is NDKXNWNWVNDYLM-QRIDDKLISA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-7(2)11(15)12(17)16-8-4-5-9(13(18)19)10(14)6-8/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid?
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 61399074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).