2-amino-4-[(1-carboxy-2-phenylethyl)carbamoyl]butanoic acid

• ChemBase ID: 104787
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: NC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)CCC(C(=O)O)N
• InChI: InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)
• InChIKey: XHHOHZPNYFQJKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[(1-carboxy-2-phenylethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 2-amino-4-[(1-carboxy-2-phenylethyl)carbamoyl]butanoic acid
• Synonyms: γ-GLU-PHE

Database IDs

• CAS Number: 7432-24-8
• EC Number: 231-077-0
• PubChem SID: 162091705
• PubChem CID: 558649

CALCULATED PROPERTIES

• Acid pKa: 1.8174993
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.6481302
• LogD (pH = 7.4): -5.2754803
• Log P: -2.1423168
• Molar Refractivity: 73.2041 cm^3
• Polarizability: 28.905193 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)