2-amino-3-methoxy-3-methylbutanoic acid

• ChemBase ID: 73384
• Molecular Formular: C6H13NO3
• Molecular Mass: 147.17232
• Monoisotopic Mass: 147.08954328
• SMILES: O=C(C(C(OC)(C)C)N)O
• Canonical SMILES: COC(C(C(=O)O)N)(C)C
• InChI: InChI=1S/C6H13NO3/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)
• InChIKey: RDBBJCUJCNMAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methoxy-3-methylbutanoic acid
• IUPAC Traditional name: 2-amino-3-methoxy-3-methylbutanoic acid
• Synonyms: 2-Amino-3-methoxy-3-methylbutanoic acid; 3-Methoxyvaline

Database IDs

• CAS Number: 18801-86-0
• MDL Number: MFCD00021718
• PubChem SID: 162038304
• PubChem CID: 240002

CALCULATED PROPERTIES

• Acid pKa: 2.4420078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.546309
• LogD (pH = 7.4): -2.5567794
• Log P: -2.5463943
• Molar Refractivity: 35.8492 cm^3
• Polarizability: 14.570952 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant