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

• ChemBase ID: 158346
• Molecular Formular: C17H25NO5
• Molecular Mass: 323.3841
• Monoisotopic Mass: 323.17327291
• SMILES: C[C@H]([C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C)OCc1ccccc1
• Canonical SMILES: C[C@H]([C@H](N(C(=O)OC(C)(C)C)C)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C17H25NO5/c1-12(22-11-13-9-7-6-8-10-13)14(15(19)20)18(5)16(21)23-17(2,3)4/h6-10,12,14H,11H2,1-5H3,(H,19,20)/t12-,14+/m1/s1
• InChIKey: DMYNYZJGZSJUGU-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl](methyl)amino}butanoic acid
• IUPAC Traditional name: (2S,3R)-3-(benzyloxy)-2-[(tert-butoxycarbonyl)(methyl)amino]butanoic acid
• Synonyms: Boc-O-benzyl-N-methyl-L-threonine; Boc-N-Me-Thr(Bzl)-OH; Boc-O-苄基-N-甲基-L-苏氨酸

Database IDs

• CAS Number: 64263-80-5
• MDL Number: MFCD00235881
• Beilstein Number: 6068811
• PubChem SID: 24844964; 162252482
• PubChem CID: 7019524

CALCULATED PROPERTIES

• Acid pKa: 4.017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3811597
• LogD (pH = 7.4): -0.27491117
• Log P: 2.8743267
• Molar Refractivity: 85.5933 cm^3
• Polarizability: 33.71864 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C17H25NO5