2-(methylamino)butanedioic acid

• ChemBase ID: 119817
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: C(C(=O)O)C(C(=O)O)NC
• Canonical SMILES: CNC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)
• InChIKey: HOKKHZGPKSLGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)butanedioic acid
• IUPAC Traditional name: L-aspartic acid, N-methyl-
• Synonyms: 2-(methylamino)succinic acid; (±)-2-(Methylamino)succinic acid; NMA; N-Methyl-DL-aspartic acid

Database IDs

• CAS Number: 17833-53-3
• MDL Number: MFCD00065918
• Beilstein Number: 1724430
• PubChem SID: 162103199; 24896606
• PubChem CID: 4376

CALCULATED PROPERTIES

• Acid pKa: 1.4571203
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8783696
• LogD (pH = 7.4): -5.6304536
• Log P: -3.2736425
• Molar Refractivity: 31.3073 cm^3
• Polarizability: 12.69048 Å^3
• Polar Surface Area: 86.63 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

DETAILS

Sigma Aldrich - M2137

Biochem/physiol Actions
N-Methyl-DL-aspartic acid is a derivative of aspartic acid.