2-(4-amino-4-carboxybutanamido)pentanedioic acid

• ChemBase ID: 104784
• Molecular Formular: C10H16N2O7
• Molecular Mass: 276.24324
• Monoisotopic Mass: 276.09575086
• SMILES: NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)O)CCC(C(=O)O)N
• InChI: InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
• InChIKey: OWQDWQKWSLFFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-4-carboxybutanamido)pentanedioic acid
• IUPAC Traditional name: 2-(4-amino-4-carboxybutanamido)pentanedioic acid
• Synonyms: γ-GLU-GLU

Database IDs

• CAS Number: 1116-22-9
• EC Number: 214-233-2
• PubChem SID: 162092054
• PubChem CID: 558343

CALCULATED PROPERTIES

• Acid pKa: 1.9280081
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -7.3130302
• LogD (pH = 7.4): -10.474719
• Log P: -4.229741
• Molar Refractivity: 59.3755 cm^3
• Polarizability: 23.792383 Å^3
• Polar Surface Area: 167.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02157205

Crystalline