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

• ChemBase ID: 150757
• Molecular Formular: C10H19NO5
• Molecular Mass: 233.26156
• Monoisotopic Mass: 233.12632271
• SMILES: C[C@H]([C@@H](C(=O)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COC(=O)[C@H]([C@H](O)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO5/c1-6(12)7(8(13)15-5)11-9(14)16-10(2,3)4/h6-7,12H,1-5H3,(H,11,14)/t6-,7+/m1/s1
• InChIKey: MZMWAPNVRMDIPS-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxybutanoate
• IUPAC Traditional name: methyl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-hydroxybutanoate
• Synonyms: N-(tert-Butoxycarbonyl)-L-threonine methyl ester; (2S,3R)-Methyl 2-((tert-butoxycarbonyl)amino)-3-hydroxybutanoate; Boc-O-Methyl-L-threonine; N-(叔丁氧基羰基)-L-苏氨酸甲酯

Database IDs

• CAS Number: 48068-25-3; 79479-07-5
• MDL Number: MFCD00270479
• PubChem SID: 24870297; 162244917
• PubChem CID: 11368286

CALCULATED PROPERTIES

• Acid pKa: 13.185096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42894518
• LogD (pH = 7.4): 0.42894456
• Log P: 0.42894518
• Molar Refractivity: 56.1019 cm^3
• Polarizability: 22.5569 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: CH3CH(OH)CH[NHCO2C(CH3)3]CO2CH3

DETAILS

Sigma Aldrich - 465658

Packaging
10 g in glass bottle