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

• ChemBase ID: 38892
• Molecular Formular: C20H21NO5S
• Molecular Mass: 387.44944
• Monoisotopic Mass: 387.11404378
• SMILES: OCCSC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OCCSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO5S/c22-9-10-27-12-18(19(23)24)21-20(25)26-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18,22H,9-12H2,(H,21,25)(H,23,24)/t18-/m0/s1
• InChIKey: VDIVFUTVJUGBOW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(2-hydroxyethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(2-hydroxyethyl)sulfanyl]propanoic acid
• Synonyms: Fmoc-Cys(2-hydroxyethyl)-OH

Database IDs

• CAS Number: 200354-35-4
• MDL Number: MFCD00672330
• PubChem SID: 161002199
• PubChem CID: 7020780

CALCULATED PROPERTIES

• Acid pKa: 3.7099023
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.74185073
• LogD (pH = 7.4): -0.77036613
• Log P: 2.5310907
• Molar Refractivity: 103.4499 cm^3
• Polarizability: 41.363457 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false