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

• ChemBase ID: 113048
• Molecular Formular: C20H21NO4S2
• Molecular Mass: 403.51504
• Monoisotopic Mass: 403.09120016
• SMILES: N(C(=O)OCC1c2c(cccc2)c2c1cccc2)C(C(=O)O)CSSCC
• Canonical SMILES: CCSSCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO4S2/c1-2-26-27-12-18(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)
• InChIKey: GSMBHYPHPKZALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00144328
• PubChem SID: 162097615
• PubChem CID: 49757481

CALCULATED PROPERTIES

• Acid pKa: 3.6936202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1387277
• LogD (pH = 7.4): 0.63566536
• Log P: 3.943698
• Molar Refractivity: 109.8101 cm^3
• Polarizability: 43.843906 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >95%