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

• ChemBase ID: 809376
• Molecular Formular: C15H19NO6
• Molecular Mass: 309.31446
• Monoisotopic Mass: 309.12123733
• SMILES: C(=O)([C@H](Cc1cc2c(OCO2)cc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H19NO6/c1-15(2,3)22-14(19)16-10(13(17)18)6-9-4-5-11-12(7-9)21-8-20-11/h4-5,7,10H,6,8H2,1-3H3,(H,16,19)(H,17,18)/t10-/m0/s1
• InChIKey: JVYKMFOPYMQCOY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.4767864
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17896526
• LogD (pH = 7.4): -1.1892433
• Log P: 2.192946
• Molar Refractivity: 75.7562 cm^3
• Polarizability: 30.04716 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%