2-acetamidobutanedioic acid

• ChemBase ID: 133075
• Molecular Formular: C6H9NO5
• Molecular Mass: 175.13936
• Monoisotopic Mass: 175.04807239
• SMILES: CC(=O)NC(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: OTCCIMWXFLJLIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidobutanedioic acid
• IUPAC Traditional name: N-acetylaspartate
• Synonyms: N-Acetyl-DL-aspartic acid; 2-AcetaMidosuccinic acid

Database IDs

• CAS Number: 2545-40-6
• EC Number: 219-827-5
• MDL Number: MFCD00063183
• PubChem SID: 24891002; 162227352
• PubChem CID: 97508

CALCULATED PROPERTIES

• Acid pKa: 3.4130366
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8667762
• LogD (pH = 7.4): -6.860302
• Log P: -1.4016767
• Molar Refractivity: 35.9765 cm^3
• Polarizability: 14.338505 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; 97%