(2S)-3-[(acetamidomethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoic acid

• ChemBase ID: 38908
• Molecular Formular: C23H26N2O5S
• Molecular Mass: 442.52794
• Monoisotopic Mass: 442.15624294
• SMILES: [C@@H](C(SCNC(=O)C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CC(=O)NCSC([C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)(C)C
• InChI: InChI=1S/C23H26N2O5S/c1-14(26)24-13-31-23(2,3)20(21(27)28)25-22(29)30-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-13H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t20-/m0/s1
• InChIKey: HJXCJYNKTHOYRD-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[(acetamidomethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-3-[(acetamidomethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoic acid
• Synonyms: Fmoc-S-acetamidomethyl-D-penicillamine

Database IDs

• CAS Number: 201531-77-3
• MDL Number: MFCD00151934
• PubChem SID: 161002215
• PubChem CID: 46737383

CALCULATED PROPERTIES

• Acid pKa: 3.780857
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0729121
• LogD (pH = 7.4): -0.47746927
• Log P: 2.7936015
• Molar Refractivity: 118.4933 cm^3
• Polarizability: 47.48432 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false