4-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)butanoic acid

• ChemBase ID: 59158
• Molecular Formular: C18H18ClNO4
• Molecular Mass: 347.79282
• Monoisotopic Mass: 347.09243574
• SMILES: C(=O)(CC(CNC(=O)OCc1ccccc1)c1ccc(cc1)Cl)O
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H18ClNO4/c19-16-8-6-14(7-9-16)15(10-17(21)22)11-20-18(23)24-12-13-4-2-1-3-5-13/h1-9,15H,10-12H2,(H,20,23)(H,21,22)
• InChIKey: SFFATUNMKIFTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)butanoic acid
• IUPAC Traditional name: 4-{[(benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)butanoic acid
• Synonyms: 4-{[(Benzyloxy)carbonyl]amino}-3-(4-chlorophenyl)-butanoic acid

Database IDs

• MDL Number: MFCD09909486
• PubChem SID: 162063921
• PubChem CID: 13100841

CALCULATED PROPERTIES

• Acid pKa: 4.0525813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1845617
• LogD (pH = 7.4): 0.51549244
• Log P: 3.6436307
• Molar Refractivity: 90.5092 cm^3
• Polarizability: 35.273716 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false