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

• ChemBase ID: 23693
• Molecular Formular: C16H16N2O5
• Molecular Mass: 316.30864
• Monoisotopic Mass: 316.10592162
• SMILES: C(=O)(NCc1occc1)c1cc(NC(=O)CCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CCC(=O)Nc1cccc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C16H16N2O5/c19-14(6-7-15(20)21)18-12-4-1-3-11(9-12)16(22)17-10-13-5-2-8-23-13/h1-5,8-9H,6-7,10H2,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: ZDLSWZSPPFVYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[(furan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({3-[(furan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)propanoic acid
• Synonyms: 4-(3-{[(2-Furylmethyl)amino]carbonyl}anilino)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09440211
• PubChem SID: 160987000
• PubChem CID: 17199888

CALCULATED PROPERTIES

• Acid pKa: 3.7224424
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.88227516
• LogD (pH = 7.4): -2.4014397
• Log P: 0.894855
• Molar Refractivity: 82.7929 cm^3
• Polarizability: 30.631464 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false