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

• ChemBase ID: 39170
• Molecular Formular: C10H19NO5
• Molecular Mass: 233.26156
• Monoisotopic Mass: 233.12632271
• SMILES: C(C(C)(C)O)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(O)(C)C)C(=O)O
• InChI: InChI=1S/C10H19NO5/c1-9(2,3)16-8(14)11-6(7(12)13)10(4,5)15/h6,15H,1-5H3,(H,11,14)(H,12,13)
• InChIKey: SZVRVSZFEDIMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-hydroxy-3-methylbutanoic acid
• Synonyms: Boc-(RS)-2-amino-3-hydroxy-3-methylbutanoic acid; (±)-2-(Boc-amino)-3-hydroxy-3-methylbutanoic acid; N-tert-Butoxycarbonyl-3-hydroxy-DL-valine; N-Boc-3-hydroxy-DL-valine; N-Boc-3-羟基-DL-缬氨酸

Database IDs

• CAS Number: 105504-72-1
• MDL Number: MFCD02682578
• PubChem SID: 161002477
• PubChem CID: 13756005

CALCULATED PROPERTIES

• Acid pKa: 3.9310431
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0121605
• LogD (pH = 7.4): -2.633649
• Log P: 0.5636278
• Molar Refractivity: 55.971 cm^3
• Polarizability: 22.32058 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%