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

• ChemBase ID: 23690
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(=O)(NC(C)C)c1cc(NC(=O)CCC(=O)O)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NC(=O)CCC(=O)O)C
• InChI: InChI=1S/C14H18N2O4/c1-9(2)15-14(20)10-4-3-5-11(8-10)16-12(17)6-7-13(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: ZNEMYADOXLRHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[(propan-2-yl)carbamoyl]phenyl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-{[3-(isopropylcarbamoyl)phenyl]carbamoyl}propanoic acid
• Synonyms: 4-{3-[(Isopropylamino)carbonyl]anilino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09437440
• PubChem SID: 160986997
• PubChem CID: 17197351

CALCULATED PROPERTIES

• Acid pKa: 3.722791
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.89329046
• LogD (pH = 7.4): -2.4126382
• Log P: 0.8835183
• Molar Refractivity: 74.9568 cm^3
• Polarizability: 27.820112 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