(2S)-2-(methylamino)pentanedioic acid

• ChemBase ID: 104342
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: CN[C@@H](CCC(=O)O)C(=O)O
• Canonical SMILES: CN[C@H](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)/t4-/m0/s1
• InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6753-62-4
• MDL Number: MFCD00065920
• PubChem SID: 24896898; 162091041
• PubChem CID: 439377

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

Sigma Aldrich - M4017

Biochem/physiol Actions
N-Methyl-L-glutamic acid is an amino acid derivative.