2-amino-2-methylpentanedioic acid hydrate

• ChemBase ID: 146515
• Molecular Formular: C6H13NO5
• Molecular Mass: 179.17112
• Monoisotopic Mass: 179.07937252
• SMILES: CC(CCC(=O)O)(C(=O)O)N.O
• Canonical SMILES: OC(=O)CCC(C(=O)O)(N)C.O
• InChI: InChI=1S/C6H11NO4.H2O/c1-6(7,5(10)11)3-2-4(8)9;/h2-3,7H2,1H3,(H,8,9)(H,10,11);1H2
• InChIKey: UAHXIVOASZLFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methylpentanedioic acid hydrate
• IUPAC Traditional name: 2-amino-2-methylpentanedioic acid hydrate
• Synonyms: DL-2-Methylglutamic acid hemihydrate; DL-2-甲基谷氨酸 半水合物

Database IDs

• CAS Number: 71-90-9
• EC Number: 200-768-9
• MDL Number: MFCD00149281
• PubChem SID: 24848924; 162240710
• PubChem CID: 53229932

CALCULATED PROPERTIES

• Acid pKa: 1.9794128
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9001086
• LogD (pH = 7.4): -5.657056
• Log P: -2.8099189
• Molar Refractivity: 36.001 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

• Melting Point: 160 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: HO2CCH2CH2C(CH3)(NH2)CO2H·1/2H2O

DETAILS

Sigma Aldrich - 148946

Packaging
1, 5 g in glass bottle