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

• ChemBase ID: 70183
• Molecular Formular: C10H19NO5
• Molecular Mass: 233.26156
• Monoisotopic Mass: 233.12632271
• SMILES: C(=O)([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC)O
• 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+/m1/s1
• InChIKey: VWSUOKFUIPMDDX-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 48068-25-3
• MDL Number: MFCD00076990
• PubChem SID: 162035907
• PubChem CID: 15460346

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

Product Information

• Purity: 95+%