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

• ChemBase ID: 83950
• Molecular Formular: C33H32N2O6
• Molecular Mass: 552.61698
• Monoisotopic Mass: 552.22603675
• SMILES: n1(c2c(cccc2)c2c1CCC(C2)(NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCc2c(C1)c1ccccc1n2C(=O)OC(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C33H32N2O6/c1-32(2,3)41-31(39)35-27-15-9-8-14-24(27)25-18-33(29(36)37,17-16-28(25)35)34-30(38)40-19-26-22-12-6-4-10-20(22)21-11-5-7-13-23(21)26/h4-15,26H,16-19H2,1-3H3,(H,34,38)(H,36,37)
• InChIKey: OLAORHBABBKCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09264213
• PubChem SID: 162071066
• PubChem CID: 44118854

CALCULATED PROPERTIES

• Acid pKa: 3.4925978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.119184
• LogD (pH = 7.4): 2.7403913
• Log P: 6.1179743
• Molar Refractivity: 152.8889 cm^3
• Polarizability: 61.70428 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR2676

Racemic mixture