4-({[(1S)-1-carboxy-3-methylbutyl]carbamoyl}amino)benzoic acid

• ChemBase ID: 198575
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Nc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C14H18N2O5/c1-8(2)7-11(13(19)20)16-14(21)15-10-5-3-9(4-6-10)12(17)18/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t11-/m0/s1
• InChIKey: SYTNFDHAAVNKLN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(1S)-1-carboxy-3-methylbutyl]carbamoyl}amino)benzoic acid
• IUPAC Traditional name: 4-({[(1S)-1-carboxy-3-methylbutyl]carbamoyl}amino)benzoic acid

Database IDs

• PubChem SID: 164254485
• PubChem CID: 907772

CALCULATED PROPERTIES

• Acid pKa: 3.5254407
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1668202
• LogD (pH = 7.4): -4.3401957
• Log P: 2.0595274
• Molar Refractivity: 76.0027 cm^3
• Polarizability: 28.497112 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