9-[(tert-butoxy)carbonyl]-3-{[(tert-butoxy)carbonyl]amino}-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid

• ChemBase ID: 83940
• Molecular Formular: C23H30N2O6
• Molecular Mass: 430.4941
• Monoisotopic Mass: 430.21038669
• SMILES: n1(c2c(c3c1cccc3)CC(NC(=O)OC(C)(C)C)(C(=O)O)CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCc2c(C1)c1ccccc1n2C(=O)OC(C)(C)C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C23H30N2O6/c1-21(2,3)30-19(28)24-23(18(26)27)12-11-17-15(13-23)14-9-7-8-10-16(14)25(17)20(29)31-22(4,5)6/h7-10H,11-13H2,1-6H3,(H,24,28)(H,26,27)
• InChIKey: SWRSXXABCASEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(tert-butoxy)carbonyl]-3-{[(tert-butoxy)carbonyl]amino}-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
• IUPAC Traditional name: 9-(tert-butoxycarbonyl)-3-[(tert-butoxycarbonyl)amino]-2,4-dihydro-1H-carbazole-3-carboxylic acid
• Synonyms: (R,S)-Boc-Thc(Boc)-OH; (+/-)-3-Amino-1,2,3,4-tetrahydro-9H-carbazole-3-carboxylic acid, N9-BOC 3-BOC protected

Database IDs

• MDL Number: MFCD09264203
• PubChem SID: 162071056
• PubChem CID: 44118853

CALCULATED PROPERTIES

• Acid pKa: 3.5419726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.034755
• LogD (pH = 7.4): 0.62362224
• Log P: 3.986043
• Molar Refractivity: 113.6821 cm^3
• Polarizability: 45.597633 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR2675

Racemic mixture