3-{[(benzyloxy)carbonyl]amino}-3-carbamoylpropanoic acid

• ChemBase ID: 277438
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: C(=O)(NC(CC(=O)O)C(=O)N)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)N)CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C12H14N2O5/c13-11(17)9(6-10(15)16)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,17)(H,14,18)(H,15,16)
• InChIKey: AXOUDXRCOBYEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(benzyloxy)carbonyl]amino}-3-carbamoylpropanoic acid
• IUPAC Traditional name: 3-{[(benzyloxy)carbonyl]amino}-3-carbamoylpropanoic acid
• Synonyms: 3-{[(benzyloxy)carbonyl]amino}-3-carbamoylpropanoic acid

Database IDs

• MDL Number: MFCD19686441
• PubChem SID: 164333348
• PubChem CID: 319612

CALCULATED PROPERTIES

• Acid pKa: 3.9436707
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4284872
• LogD (pH = 7.4): -3.055338
• Log P: 0.13514502
• Molar Refractivity: 64.0349 cm^3
• Polarizability: 25.12501 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.054

Product Information

• Purity: 95%