2-(methylamino)pentanedioic acid

• ChemBase ID: 104341
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: CNC(CCC(=O)O)C(=O)O
• Canonical SMILES: CNC(C(=O)O)CCC(=O)O
• InChI: InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)
• InChIKey: XLBVNMSMFQMKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)pentanedioic acid
• IUPAC Traditional name: 2-(methylamino)pentanedioic acid
• Synonyms: N-Methyl-DL-glutamic acid; N-METHYL-DL-GLUTAMIC ACID

Database IDs

• CAS Number: 35989-16-3
• MDL Number: MFCD00037760
• PubChem SID: 162091895; 24896989
• PubChem CID: 268779

CALCULATED PROPERTIES

• Acid pKa: 1.5779917
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.1190033
• LogD (pH = 7.4): -5.872827
• Log P: -3.0011148
• Molar Refractivity: 36.0623 cm^3
• Polarizability: 14.494345 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02155554

Crystalline

Sigma Aldrich - M5263

Biochem/physiol Actions
N-Methyl-DL-glutamic acid is a cytotoxic amino acid derivative.