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

• ChemBase ID: 90747
• Molecular Formular: C10H19NO5
• Molecular Mass: 233.26156
• Monoisotopic Mass: 233.12632271
• SMILES: O([C@H]([C@@H](NC(=O)OC(C)(C)C)C(=O)O)C)C
• Canonical SMILES: CO[C@H]([C@H](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)/t6-,7+/m0/s1
• InChIKey: VWSUOKFUIPMDDX-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxybutanoic acid
• IUPAC Traditional name: (2R,3S)-2-[(tert-butoxycarbonyl)amino]-3-methoxybutanoic acid
• Synonyms: (2S,3R)-2-[(tert-Butoxycarbonyl)amino]-3-methoxybutanoic acid; O-Methyl-L-threonine, N-BOC protected

Database IDs

• CAS Number: 48068-25-3
• PubChem SID: 162077481
• PubChem CID: 23540191

CALCULATED PROPERTIES

• 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
• Acid pKa: 3.9349575

PROPERTIES

Safety Information

• Storage Warning: Irritant