(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-{[(4-methylphenyl)diphenylmethyl]amino}butanoic acid

• ChemBase ID: 38608
• Molecular Formular: C39H36N2O4
• Molecular Mass: 596.71414
• Monoisotopic Mass: 596.26750764
• SMILES: [C@H](CCNC(c1ccc(cc1)C)(c1ccccc1)c1ccccc1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)(c1ccccc1)NCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C39H36N2O4/c1-27-20-22-30(23-21-27)39(28-12-4-2-5-13-28,29-14-6-3-7-15-29)40-25-24-36(37(42)43)41-38(44)45-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-36,40H,24-26H2,1H3,(H,41,44)(H,42,43)/t36-/m0/s1
• InChIKey: RXKBBKLPMHPIKD-BHVANESWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-{[(4-methylphenyl)diphenylmethyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-{[(4-methylphenyl)diphenylmethyl]amino}butanoic acid
• Synonyms: Fmoc-(N-gamma-4-methyltrityl)-L-alpha,gamma-diaminobutyric acid

Database IDs

• MDL Number: MFCD02094096
• PubChem SID: 161001915
• PubChem CID: 46737288

CALCULATED PROPERTIES

• Acid pKa: 3.5687149
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.579611
• LogD (pH = 7.4): 5.562881
• Log P: 5.5818834
• Molar Refractivity: 177.5097 cm^3
• Polarizability: 69.81438 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false