sodium (2S)-2-amino-4-carboxybutanoate

• ChemBase ID: 128446
• Molecular Formular: C5H8NNaO4
• Molecular Mass: 169.11109
• Monoisotopic Mass: 169.03510202
• SMILES: [Na+].O=C([O-])[C@@H](N)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)[O-])N.[Na+]
• InChI: InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1
• InChIKey: LPUQAYUQRXPFSQ-DFWYDOINSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-amino-4-carboxybutanoate
• IUPAC Traditional name: sodium hydrogen glutamate
• Synonyms: Monosodium glutamate

Database IDs

• CAS Number: 142-47-2
• EC Number: 205-538-1
• PubChem SID: 162222753
• PubChem CID: 23672308; 85314
• Chemspider ID: 76943
• Unique Ingredient Identifier: C3C196L9FG
• Wikipedia Title: Monosodium_glutamate

CALCULATED PROPERTIES

• Acid pKa: 1.8777773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4458017
• LogD (pH = 7.4): -6.180975
• Log P: -3.241447
• Molar Refractivity: 42.1248 cm^3
• Polarizability: 12.57248 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 74g/100mL in water
• Apperance: white crystalline powder
• Melting Point: 232°C

Safety Information

• NFPA704:
  

  0

  0

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• LD50: 16600 mg/kg (oral, rat)