2-{[(tert-butoxy)carbonyl]amino}-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 811991
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: c1cc2c(cc1OC)CCC(C2)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)CCC(C2)(NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-17(14(19)20)8-7-11-9-13(22-4)6-5-12(11)10-17/h5-6,9H,7-8,10H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: RNMUFHRLLMSOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-6-methoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: 2-BOC-AMINO-6-METHOXY-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 885274-19-1

CALCULATED PROPERTIES

• Acid pKa: 3.7707102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2419673
• LogD (pH = 7.4): -0.30313283
• Log P: 2.9724562
• Molar Refractivity: 84.3278 cm^3
• Polarizability: 32.98565 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%