2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid

C13H16ClNO3 — CID 139246752

IUPAC2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid
SMILESCC(C)C[C@H](Cl)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-8(2)7-10(14)12(16)15-11-6-4-3-5-9(11)13(17)18/h3-6,8,10H,7H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyHHPRFBOIUQDUEJ-JTQLQIEISA-N
MW269.73 g/mol
LogP2.98
Rot. Bonds5

About 2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid

2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid (PubChem CID 139246752) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid
PubChem CID139246752
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid
SMILESCC(C)C[C@H](Cl)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-8(2)7-10(14)12(16)15-11-6-4-3-5-9(11)13(17)18/h3-6,8,10H,7H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyHHPRFBOIUQDUEJ-JTQLQIEISA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic 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

2-[(2-amino-4-methylpentanoyl)amino]benzamide
CID 24702801
2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid
CID 162945768
2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61157183
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337
2-[(3-methyl-1-phenylbutyl)amino]benzoic acid
CID 43322105
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511
2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid
CID 175832726
ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate
CID 61273586
CID 170843062
CID 170843062
2-[[(2R)-2-bromo-4-methylpentanoyl]amino]benzamide
CID 825309
2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid
CID 589696
2-[[(2R)-2-amino-2-phenylacetyl]amino]benzoic acid
CID 61157364

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid?
The IUPAC name of 2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid (CID 139246752) is 2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid is CC(C)C[C@H](Cl)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid?
The InChIKey is HHPRFBOIUQDUEJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8(2)7-10(14)12(16)15-11-6-4-3-5-9(11)13(17)18/h3-6,8,10H,7H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid?
2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid is sourced from PubChem (CID 139246752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).