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

• ChemBase ID: 79845
• Molecular Formular: C30H41NO4S
• Molecular Mass: 511.71584
• Monoisotopic Mass: 511.2756298
• SMILES: N([C@@H](C(=O)O)CSCCCCCCCCCCCC)C(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: CCCCCCCCCCCCSC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H41NO4S/c1-2-3-4-5-6-7-8-9-10-15-20-36-22-28(29(32)33)31-30(34)35-21-27-25-18-13-11-16-23(25)24-17-12-14-19-26(24)27/h11-14,16-19,27-28H,2-10,15,20-22H2,1H3,(H,31,34)(H,32,33)/t28-/m1/s1
• InChIKey: PVOLXHPPTSGWIX-MUUNZHRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(dodecylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(dodecylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (2R)-2-Amino-3-(dodec-1-ylthio)propanoic acid, N-FMOC protected

Database IDs

• MDL Number: MFCD09998733
• PubChem SID: 162044608
• PubChem CID: 44119102

CALCULATED PROPERTIES

• Molar Refractivity: 147.6852 cm^3
• Polarizability: 59.17561 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false
• Acid pKa: 3.861792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.6150064
• LogD (pH = 7.4): 5.024637
• Log P: 8.257548

PROPERTIES

Safety Information

• Storage Warning: Irritant