(2R)-3-[(diphenylmethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38916
• Molecular Formular: C31H27NO4S
• Molecular Mass: 509.61538
• Monoisotopic Mass: 509.16607935
• SMILES: [C@H](CSC(c1ccccc1)c1ccccc1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSC(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H27NO4S/c33-30(34)28(20-37-29(21-11-3-1-4-12-21)22-13-5-2-6-14-22)32-31(35)36-19-27-25-17-9-7-15-23(25)24-16-8-10-18-26(24)27/h1-18,27-29H,19-20H2,(H,32,35)(H,33,34)/t28-/m0/s1
• InChIKey: IVPLDYIPIHKRET-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-[(diphenylmethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-[(diphenylmethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-Cys(Dpm)-OH

Database IDs

• MDL Number: MFCD02682541
• PubChem SID: 161002223
• PubChem CID: 46737389

CALCULATED PROPERTIES

• Acid pKa: 3.8788323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.1559315
• LogD (pH = 7.4): 3.557637
• Log P: 6.782036
• Molar Refractivity: 145.9482 cm^3
• Polarizability: 58.1188 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false