2-{[(tert-butoxy)carbonyl]amino}-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid

• ChemBase ID: 812196
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: C(C(=O)O)(C1CCc2c(cccc2)C1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C1CCc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-14(15(19)20)13-9-8-11-6-4-5-7-12(11)10-13/h4-7,13-14H,8-10H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: JMGPFPCMFPOHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
• Synonyms: [(TERT-BUTOXYCARBONYL)AMINO](1,2,3,4-TETRAHYDRONAPHTHALEN-2-YL)ACETIC ACID

Database IDs

• CAS Number: 936214-27-6

CALCULATED PROPERTIES

• Acid pKa: 4.1137576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0283296
• LogD (pH = 7.4): 0.33870894
• Log P: 3.4289494
• Molar Refractivity: 82.3009 cm^3
• Polarizability: 32.208565 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%