2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoic acid

• ChemBase ID: 59656
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)N)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)N)OCc1ccccc1
• InChI: InChI=1S/C13H16N2O5/c14-11(16)7-6-10(12(17)18)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,19)(H,17,18)
• InChIKey: JIMLDJNLXLMGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoic acid
• Synonyms: N~2~-[(benzyloxy)carbonyl]glutamine

Database IDs

• CAS Number: 2650-64-8
• MDL Number: MFCD00065102
• PubChem SID: 162064419
• PubChem CID: 302426

CALCULATED PROPERTIES

• Acid pKa: 3.6934142
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3813708
• LogD (pH = 7.4): -2.8843117
• Log P: 0.42380622
• Molar Refractivity: 68.7899 cm^3
• Polarizability: 26.947578 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false