(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-2-methylpropanoic acid

• ChemBase ID: 39180
• Molecular Formular: C9H17NO5
• Molecular Mass: 219.23498
• Monoisotopic Mass: 219.11067265
• SMILES: [C@](CO)(C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC[C@](C(=O)O)(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H17NO5/c1-8(2,3)15-7(14)10-9(4,5-11)6(12)13/h11H,5H2,1-4H3,(H,10,14)(H,12,13)/t9-/m1/s1
• InChIKey: FWRXDSRYWWYTPD-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-2-methylpropanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-hydroxy-2-methylpropanoic acid
• Synonyms: Boc-D-alpha-methylserine; N-Boc-2-methyl-D-serine; N-Boc-2-甲基-D-丝氨酸

Database IDs

• CAS Number: 84311-18-2
• MDL Number: MFCD02682596
• PubChem SID: 161002487
• PubChem CID: 24749404

CALCULATED PROPERTIES

• Acid pKa: 3.8176997
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3858602
• LogD (pH = 7.4): -2.954923
• Log P: 0.299242
• Molar Refractivity: 51.6273 cm^3
• Polarizability: 20.503893 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%