(2S,3S)-2-amino-3-methylpentanedioic acid hydrochloride

• ChemBase ID: 173745
• Molecular Formular: C6H12ClNO4
• Molecular Mass: 197.61678
• Monoisotopic Mass: 197.04548555
• SMILES: C([C@@H]([C@H](N)C(=O)O)C)C(=O)O.Cl
• Canonical SMILES: OC(=O)C[C@@H]([C@@H](C(=O)O)N)C.Cl
• InChI: InChI=1S/C6H11NO4.ClH/c1-3(2-4(8)9)5(7)6(10)11;/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11);1H/t3-,5-;/m0./s1
• InChIKey: IJUHLZXMNQGWBG-WINKWTMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-amino-3-methylpentanedioic acid hydrochloride
• IUPAC Traditional name: (2S,3S)-2-amino-3-methylpentanedioic acid hydrochloride
• Synonyms: (2S,3S)-3-Methylglutamic Acid Hydrochloride Salt

Database IDs

• CAS Number: 910548-22-0
• PubChem SID: 164229655
• PubChem CID: 71750364

CALCULATED PROPERTIES

• Acid pKa: 2.0174649
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.970985
• LogD (pH = 7.4): -5.728246
• Log P: -2.880448
• Molar Refractivity: 35.7593 cm^3
• Polarizability: 14.494345 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water

DETAILS

Toronto Research Chemicals - M311573

A highly selective and potent agonist for kainate receptors.