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

• ChemBase ID: 38889
• Molecular Formular: C35H32N2O6S
• Molecular Mass: 608.70338
• Monoisotopic Mass: 608.19810775
• SMILES: C(CSC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C35H32N2O6S/c38-33(39)32(37-35(41)43-20-31-28-15-7-3-11-24(28)25-12-4-8-16-29(25)31)21-44-18-17-36-34(40)42-19-30-26-13-5-1-9-22(26)23-10-2-6-14-27(23)30/h1-16,30-32H,17-21H2,(H,36,40)(H,37,41)(H,38,39)/t32-/m0/s1
• InChIKey: NLOLNMFTKFRJEO-YTTGMZPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)sulfanyl]propanoic acid
• Synonyms: Di-Fmoc-S-(2-aminoethyl)-L-cysteine

Database IDs

• MDL Number: MFCD12547717
• PubChem SID: 161002196
• PubChem CID: 46737367

CALCULATED PROPERTIES

• Acid pKa: 3.5616024
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.115859
• LogD (pH = 7.4): 2.6921806
• Log P: 6.0482373
• Molar Refractivity: 169.1872 cm^3
• Polarizability: 67.98144 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false