(2S)-4-{[(3S)-3-carboxy-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propyl]disulfanyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38888
• Molecular Formular: C38H36N2O8S2
• Molecular Mass: 712.83104
• Monoisotopic Mass: 712.19130812
• SMILES: [C@H](CCSSCC[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)CCSSCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C38H36N2O8S2/c41-35(42)33(39-37(45)47-21-31-27-13-5-1-9-23(27)24-10-2-6-14-28(24)31)17-19-49-50-20-18-34(36(43)44)40-38(46)48-22-32-29-15-7-3-11-25(29)26-12-4-8-16-30(26)32/h1-16,31-34H,17-22H2,(H,39,45)(H,40,46)(H,41,42)(H,43,44)/t33-,34-/m0/s1
• InChIKey: NCFXZAOAWVFTCF-HEVIKAOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-{[(3S)-3-carboxy-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propyl]disulfanyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-{[(3S)-3-carboxy-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propyl]disulfanyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Di-Fmoc-L-homocystine

Database IDs

• MDL Number: MFCD02682547
• PubChem SID: 161002195
• PubChem CID: 12967783

CALCULATED PROPERTIES

• Acid pKa: 3.3913212
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.840118
• LogD (pH = 7.4): -0.16457267
• Log P: 6.452495
• Molar Refractivity: 192.5414 cm^3
• Polarizability: 77.10829 Å^3
• Polar Surface Area: 151.26 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false