(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[(4-methylphenyl)diphenylmethyl]amino}propanoic acid

• ChemBase ID: 38601
• Molecular Formular: C38H34N2O4
• Molecular Mass: 582.68756
• Monoisotopic Mass: 582.25185758
• SMILES: O=C([C@H](CNC(c1ccc(cc1)C)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)(c1ccccc1)NC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C38H34N2O4/c1-26-20-22-29(23-21-26)38(27-12-4-2-5-13-27,28-14-6-3-7-15-28)39-24-35(36(41)42)40-37(43)44-25-34-32-18-10-8-16-30(32)31-17-9-11-19-33(31)34/h2-23,34-35,39H,24-25H2,1H3,(H,40,43)(H,41,42)/t35-/m0/s1
• InChIKey: WDZDBCVDBMWMAM-DHUJRADRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[(4-methylphenyl)diphenylmethyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[(4-methylphenyl)diphenylmethyl]amino}propanoic acid
• Synonyms: Fmoc-(N-beta-4-methyltrityl)-L-alpha,beta-diaminopropionic acid

Database IDs

• MDL Number: MFCD02094097
• PubChem SID: 161001908
• PubChem CID: 46737284

CALCULATED PROPERTIES

• Acid pKa: 3.0128558
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.526547
• LogD (pH = 7.4): 5.419491
• Log P: 5.525122
• Molar Refractivity: 172.6443 cm^3
• Polarizability: 67.96823 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false