(2S)-2-(2H-1,3-benzodioxol-5-yl)-2-{[(tert-butoxy)carbonyl]amino}acetic acid

• ChemBase ID: 809204
• Molecular Formular: C14H17NO6
• Molecular Mass: 295.28788
• Monoisotopic Mass: 295.10558727
• SMILES: [C@H](C(=O)O)(NC(=O)OC(C)(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C14H17NO6/c1-14(2,3)21-13(18)15-11(12(16)17)8-4-5-9-10(6-8)20-7-19-9/h4-6,11H,7H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
• InChIKey: QMSQSZSULCZBGT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2H-1,3-benzodioxol-5-yl)-2-{[(tert-butoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: (S)-2H-1,3-benzodioxol-5-yl[(tert-butoxycarbonyl)amino]acetic acid
• Synonyms: (S)-BENZO[1,3]DIOXOL-5-YL-TERT-BUTOXYCARBONYLAMINO-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.3037431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2750175
• LogD (pH = 7.4): -1.5210214
• Log P: 1.9042847
• Molar Refractivity: 71.0012 cm^3
• Polarizability: 28.2197 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%