(2S)-4-{[(2R)-2-carboxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl]sulfanyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38887
• Molecular Formular: C37H34N2O8S
• Molecular Mass: 666.73946
• Monoisotopic Mass: 666.20358706
• SMILES: [C@H](CCSC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C37H34N2O8S/c40-34(41)32(38-36(44)46-19-30-26-13-5-1-9-22(26)23-10-2-6-14-27(23)30)17-18-48-21-33(35(42)43)39-37(45)47-20-31-28-15-7-3-11-24(28)25-12-4-8-16-29(25)31/h1-16,30-33H,17-21H2,(H,38,44)(H,39,45)(H,40,41)(H,42,43)/t32-,33-/m0/s1
• InChIKey: HTUWSGAPOVGKGH-LQJZCPKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-{[(2R)-2-carboxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl]sulfanyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-{[(2R)-2-carboxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl]sulfanyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Di-Fmoc-L-cystathionine

Database IDs

• MDL Number: MFCD04974557
• PubChem SID: 161002194
• PubChem CID: 46737366

CALCULATED PROPERTIES

• Acid pKa: 3.2031446
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.02903
• LogD (pH = 7.4): -0.7671926
• Log P: 5.9540443
• Molar Refractivity: 179.7285 cm^3
• Polarizability: 72.16251 Å^3
• Polar Surface Area: 151.26 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false