2-{[(tert-butoxy)carbonyl]amino}-3-methoxybutanoic acid

• ChemBase ID: 39176
• Molecular Formular: C10H19NO5
• Molecular Mass: 233.26156
• Monoisotopic Mass: 233.12632271
• SMILES: C(C(C)OC)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(C(C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C10H19NO5/c1-6(15-5)7(8(12)13)11-9(14)16-10(2,3)4/h6-7H,1-5H3,(H,11,14)(H,12,13)
• InChIKey: VWSUOKFUIPMDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-methoxybutanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-methoxybutanoic acid
• Synonyms: Boc-2-amino-3-methoxybutanoic acid

Database IDs

• MDL Number: MFCD02682601
• PubChem SID: 161002483
• PubChem CID: 21873267

CALCULATED PROPERTIES

• Acid pKa: 3.9349575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64584196
• LogD (pH = 7.4): -2.269003
• Log P: 0.9261776
• Molar Refractivity: 56.084 cm^3
• Polarizability: 22.387972 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false