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

• ChemBase ID: 38901
• Molecular Formular: C18H17NO7S
• Molecular Mass: 391.39508
• Monoisotopic Mass: 391.07257289
• SMILES: [C@H](CS(=O)(=O)O)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CS(=O)(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H17NO7S/c20-17(21)16(10-27(23,24)25)19-18(22)26-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,19,22)(H,20,21)(H,23,24,25)/t16-/m0/s1
• InChIKey: BUTKUPGRCQCTTA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-sulfopropanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-sulfopropanoic acid
• Synonyms: Fmoc-L-cysteic acid

Database IDs

• CAS Number: 751470-47-0
• MDL Number: MFCD02682540
• PubChem SID: 161002208
• PubChem CID: 46737376

CALCULATED PROPERTIES

• Acid pKa: -1.1506286
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8590155
• LogD (pH = 7.4): -4.0956006
• Log P: 1.7087998
• Molar Refractivity: 94.5148 cm^3
• Polarizability: 38.67986 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false