3-({[(1S)-1-carboxy-3-methylbutyl]carbamoyl}amino)benzoic acid

• ChemBase ID: 201047
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Nc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H18N2O5/c1-8(2)6-11(13(19)20)16-14(21)15-10-5-3-4-9(7-10)12(17)18/h3-5,7-8,11H,6H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t11-/m0/s1
• InChIKey: IEPIXDVUIZVCGF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1S)-1-carboxy-3-methylbutyl]carbamoyl}amino)benzoic acid
• IUPAC Traditional name: 3-({[(1S)-1-carboxy-3-methylbutyl]carbamoyl}amino)benzoic acid

Database IDs

• PubChem SID: 164256957
• PubChem CID: 908698

CALCULATED PROPERTIES

• Acid pKa: 3.3097103
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.58658
• LogD (pH = 7.4): -4.540049
• Log P: 2.0595274
• Molar Refractivity: 76.0027 cm^3
• Polarizability: 28.497156 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds