(2R)-2-(methylamino)butanedioic acid

• ChemBase ID: 796636
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: N([C@H](CC(=O)O)C(=O)O)C
• Canonical SMILES: CN[C@@H](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)/t3-/m1/s1
• InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(methylamino)butanedioic acid
• IUPAC Traditional name: N methyl D aspartate
• Synonyms: N-Methyl-D-aspartic acid

Database IDs

• CAS Number: 6384-92-5

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

Product Information

• Purity: 97%