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

• ChemBase ID: 39481
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1ccc2c(c1)CC(CC2)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCc2c(C1)cccc2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-16(13(18)19)9-8-11-6-4-5-7-12(11)10-16/h4-7H,8-10H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: DSDQZWPRZHNCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: Boc-2-amino-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid; 2-(TERT-BUTOXYCARBONYLAMINO)-1,2,3,4-TETRAHYDRONAPHTHALENE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 98569-12-1
• MDL Number: MFCD00800586
• PubChem SID: 161002788
• PubChem CID: 2733177

CALCULATED PROPERTIES

• Acid pKa: 3.9726017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.594324
• LogD (pH = 7.4): -0.044446085
• Log P: 3.1301274
• Molar Refractivity: 77.8646 cm^3
• Polarizability: 30.446348 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%