2,3-diaminobutanedioic acid

• ChemBase ID: 102594
• Molecular Formular: C4H8N2O4
• Molecular Mass: 148.11732
• Monoisotopic Mass: 148.04840675
• SMILES: NC(C(N)C(=O)O)C(=O)O
• Canonical SMILES: NC(C(C(=O)O)N)C(=O)O
• InChI: InChI=1S/C4H8N2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,5-6H2,(H,7,8)(H,9,10)
• InChIKey: PGNYNCTUBKSHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diaminobutanedioic acid
• IUPAC Traditional name: aspartic acid, 3-amino-
• Synonyms: meso-2,3-Diaminosuccinic acid; meso-α,β-DIAMINOSUCCINIC ACID; 2,3-Diaminosuccinic acid

Database IDs

• CAS Number: 50817-04-4; 921-52-8
• EC Number: 245-500-1
• MDL Number: MFCD00151398
• PubChem SID: 162088709
• PubChem CID: 287290

CALCULATED PROPERTIES

• Acid pKa: 1.1434017
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.9296136
• LogD (pH = 7.4): -6.744719
• Log P: -5.9113913
• Molar Refractivity: 29.5284 cm^3
• Polarizability: 12.41289 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02102269

Aspartic acid antagonist.