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

• ChemBase ID: 810043
• Molecular Formular: C16H21NO6
• Molecular Mass: 323.34104
• Monoisotopic Mass: 323.1368874
• SMILES: C(=O)([C@@H](Cc1cc2c(OCO2)cc1)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H21NO6/c1-16(2,3)23-15(20)17-8-11(14(18)19)6-10-4-5-12-13(7-10)22-9-21-12/h4-5,7,11H,6,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: BXZJGLTXKPPWMW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.9570868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7755038
• LogD (pH = 7.4): -0.8569373
• Log P: 2.326227
• Molar Refractivity: 80.6132 cm^3
• Polarizability: 31.873371 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%