(2R,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(phenylsulfanyl)butanoic acid

• ChemBase ID: 39274
• Molecular Formular: C25H23NO4S
• Molecular Mass: 433.51942
• Monoisotopic Mass: 433.13477922
• SMILES: c1cccc(c1)S[C@H]([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: O=C(N[C@@H]([C@@H](Sc1ccccc1)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO4S/c1-16(31-17-9-3-2-4-10-17)23(24(27)28)26-25(29)30-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,16,22-23H,15H2,1H3,(H,26,29)(H,27,28)/t16-,23-/m0/s1
• InChIKey: VJOTZFRQJMLKED-HJPURHCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(phenylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(phenylsulfanyl)butanoic acid
• Synonyms: Fmoc-(2R,3S)-2-amino-3-(phenylthio)-butanoic acid

Database IDs

• MDL Number: MFCD04974545
• PubChem SID: 161002581
• PubChem CID: 46737453

CALCULATED PROPERTIES

• Acid pKa: 3.7588696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.507584
• LogD (pH = 7.4): 1.968723
• Log P: 5.2495127
• Molar Refractivity: 121.2706 cm^3
• Polarizability: 48.48528 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false