3-{[3-(2-methylpropanamido)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 23562
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(=O)(Nc1cc(NC(=O)CCC(=O)O)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C(C)C)CCC(=O)O
• InChI: InChI=1S/C14H18N2O4/c1-9(2)14(20)16-11-5-3-4-10(8-11)15-12(17)6-7-13(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
• InChIKey: DHRKXHIGLCVDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-methylpropanamido)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[3-(2-methylpropanamido)phenyl]carbamoyl}propanoic acid
• Synonyms: 4-[3-(Isobutyrylamino)anilino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09429220
• PubChem SID: 160986869
• PubChem CID: 17189149

CALCULATED PROPERTIES

• Acid pKa: 4.042618
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.04844094
• LogD (pH = 7.4): -1.6170663
• Log P: 1.5170515
• Molar Refractivity: 75.8787 cm^3
• Polarizability: 28.01764 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false