2-amino-4-[(3-carbamoyl-1-carboxypropyl)carbamoyl]butanoic acid

• ChemBase ID: 104782
• Molecular Formular: C10H17N3O6
• Molecular Mass: 275.25848
• Monoisotopic Mass: 275.11173528
• SMILES: NC(CCC(=O)NC(CCC(=O)N)C(=O)O)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)N)CCC(C(=O)O)N
• InChI: InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)
• InChIKey: JBFYFLXEJFQWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[(3-carbamoyl-1-carboxypropyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 2-amino-4-[(3-carbamoyl-1-carboxypropyl)carbamoyl]butanoic acid
• Synonyms: γ-GLU-GLN

Database IDs

• CAS Number: 10148-81-9
• PubChem SID: 162091966
• PubChem CID: 3645199

CALCULATED PROPERTIES

• Acid pKa: 1.9347749
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -6.6267624
• LogD (pH = 7.4): -8.173789
• Log P: -4.984097
• Molar Refractivity: 61.1977 cm^3
• Polarizability: 24.416483 Å^3
• Polar Surface Area: 172.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02157203

Crystalline