methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-2-methylpropanoate

• ChemBase ID: 298152
• Molecular Formular: C10H19NO5
• Molecular Mass: 233.26156
• Monoisotopic Mass: 233.12632271
• SMILES: CC(OC(=O)N[C@](C)(CO)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)[C@](NC(=O)OC(C)(C)C)(CO)C
• InChI: InChI=1S/C10H19NO5/c1-9(2,3)16-8(14)11-10(4,6-12)7(13)15-5/h12H,6H2,1-5H3,(H,11,14)/t10-/m1/s1
• InChIKey: OUUNEDPIBZNRMT-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-2-methylpropanoate
• IUPAC Traditional name: methyl (2R)-2-[(tert-butoxycarbonyl)amino]-3-hydroxy-2-methylpropanoate
• Synonyms: N-Boc-2-methyl-D-serine methyl ester; N-Boc-2-甲基-D-丝氨酸甲酯

Database IDs

• CAS Number: 188476-33-7
• MDL Number: MFCD06797553
• PubChem SID: 180683683
• PubChem CID: 10752097

CALCULATED PROPERTIES

• Acid pKa: 13.144369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44513604
• LogD (pH = 7.4): 0.44513535
• Log P: 0.44513604
• Molar Refractivity: 56.3964 cm^3
• Polarizability: 22.5569 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%