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

• ChemBase ID: 38915
• Molecular Formular: C20H19NO6S
• Molecular Mass: 401.43296
• Monoisotopic Mass: 401.09330833
• SMILES: [C@H](CSCC(=O)O)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H19NO6S/c22-18(23)11-28-10-17(19(24)25)21-20(26)27-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,26)(H,22,23)(H,24,25)/t17-/m0/s1
• InChIKey: XBOWICHXMBVKIH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682534
• PubChem SID: 161002222
• PubChem CID: 46737388

CALCULATED PROPERTIES

• Molar Refractivity: 103.1866 cm^3
• Polarizability: 41.27986 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.2814844
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0799379
• LogD (pH = 7.4): -3.9915879
• Log P: 2.6475277

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false