2-amino-3-methylbutanedioic acid

• ChemBase ID: 104324
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: CC(C(N)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)C)N
• InChI: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)
• InChIKey: LXRUAYBIUSUULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methylbutanedioic acid
• IUPAC Traditional name: 2-amino-3-methylsuccinic acid
• Synonyms: 3-Methyl-2-aminosuccinic acid; DL-β-METHYLASPARTIC ACID; 2-Amino-3-methylsuccinic acid; DL-threo-β-Methylaspartic acid

Database IDs

• CAS Number: 6667-60-3
• MDL Number: MFCD00037770
• PubChem SID: 24897077; 162091894
• PubChem CID: 852

CALCULATED PROPERTIES

• Acid pKa: 1.8740176
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4035978
• LogD (pH = 7.4): -5.106802
• Log P: -2.9678512
• Molar Refractivity: 31.1072 cm^3
• Polarizability: 12.69048 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

MP Biomedicals - 02155472

(3-Methyl-2-aminosuccinic acid) A mixture of erythro and threo diastereoisomers.

Sigma Aldrich - M6126

Biochem/physiol Actions
DL-threo-β-Methylaspartic acid is an amino acid derivative.