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

• ChemBase ID: 38917
• Molecular Formular: C20H21NO4S
• Molecular Mass: 371.45004
• Monoisotopic Mass: 371.11912916
• SMILES: [C@H](CSCC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CCSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO4S/c1-2-26-12-18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,2,11-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
• InChIKey: OUXUHWHQQLGDQE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 200354-34-3
• MDL Number: MFCD00151921
• PubChem SID: 161002224
• PubChem CID: 7015833

CALCULATED PROPERTIES

• Acid pKa: 3.801283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0329516
• LogD (pH = 7.4): 0.4721152
• Log P: 3.7339082
• Molar Refractivity: 101.7522 cm^3
• Polarizability: 40.73945 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false