2-{[(tert-butoxy)carbonyl]amino}-2-(1H-inden-3-yl)acetic acid

• ChemBase ID: 800915
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: C(C(=O)O)(C1=CCc2c1cccc2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C1=CCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C16H19NO4/c1-16(2,3)21-15(20)17-13(14(18)19)12-9-8-10-6-4-5-7-11(10)12/h4-7,9,13H,8H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: LZFQDYWTGZYJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(1H-inden-3-yl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](3H-inden-1-yl)acetic acid
• Synonyms: tert-Butoxycarbonylamino-(3H-inden-1-yl)-acetic acid

Database IDs

• CAS Number: 58237-94-8

CALCULATED PROPERTIES

• Acid pKa: 3.8744886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1651946
• LogD (pH = 7.4): -0.43109596
• Log P: 2.7954884
• Molar Refractivity: 78.4729 cm^3
• Polarizability: 30.270245 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%