(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid

• ChemBase ID: 797461
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C(=O)([C@H](C)N(C)C(=O)OC(C)(C)C)O
• Canonical SMILES: C[C@H](N(C(=O)OC(C)(C)C)C)C(=O)O
• InChI: InChI=1S/C9H17NO4/c1-6(7(11)12)10(5)8(13)14-9(2,3)4/h6H,1-5H3,(H,11,12)/t6-/m0/s1
• InChIKey: VLHQXRIIQSTJCQ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]propanoic acid
• Synonyms: (S)-2-((tert-Butoxycarbonyl)(Methyl)aMino)propanoic acid

Database IDs

• CAS Number: 16948-16-6

CALCULATED PROPERTIES

• Acid pKa: 4.06867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3066129
• LogD (pH = 7.4): -1.9813066
• Log P: 1.1370622
• Molar Refractivity: 50.267 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%