2-{[(tert-butoxy)carbonyl]amino}-3-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidin-2-yl)propanoic acid

• ChemBase ID: 812243
• Molecular Formular: C27H32N2O6
• Molecular Mass: 480.55278
• Monoisotopic Mass: 480.22603675
• SMILES: N1(C(CCC1)CC(C(=O)O)NC(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC1CCCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H32N2O6/c1-27(2,3)35-25(32)28-23(24(30)31)15-17-9-8-14-29(17)26(33)34-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,17,22-23H,8-9,14-16H2,1-3H3,(H,28,32)(H,30,31)
• InChIKey: VJLMKRMQAHWPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidin-2-yl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidin-2-yl}propanoic acid
• Synonyms: 2-(2-TERT-BUTOXYCARBONYLAMINO-2-CARBOXY-ETHYL)-PYRROLIDINE-1-CARBOXYLIC ACID 9H-FLUOREN-9-YLMETHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 3.7586617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3906937
• LogD (pH = 7.4): 0.851943
• Log P: 4.132823
• Molar Refractivity: 129.6246 cm^3
• Polarizability: 51.74785 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%