methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoate

• ChemBase ID: 287469
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: COC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)O
• Canonical SMILES: COC(=O)[C@@H](C(O)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO5/c1-9(15)11(12(16)18-2)14-13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3,(H,14,17)/t9?,11-/m1/s1
• InChIKey: OPZWAOJFQFYYIX-HCCKASOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoate
• IUPAC Traditional name: methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoate
• Synonyms: N-Cbz-L-threonine methyl ester

Database IDs

• CAS Number: 57224-63-2
• MDL Number: MFCD00038585
• PubChem SID: 180673000
• PubChem CID: 71463663

CALCULATED PROPERTIES

• Acid pKa: 13.067356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0994587
• LogD (pH = 7.4): 1.0994579
• Log P: 1.0994587
• Molar Refractivity: 66.9089 cm^3
• Polarizability: 26.566767 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%