trifluoroacetic acid 9H-fluoren-9-ylmethyl 2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoate

• ChemBase ID: 184971
• Molecular Formular: C36H42F3N3O6S
• Molecular Mass: 701.7953896
• Monoisotopic Mass: 701.27464174
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)C(NC(=O)C(NC(=O)C(N)CCSC)CC(C)C)Cc1ccccc1.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CSCCC(C(=O)NC(C(=O)NC(C(=O)OCC1c2ccccc2c2c1cccc2)Cc1ccccc1)CC(C)C)N
• InChI: InChI=1S/C34H41N3O4S.C2HF3O2/c1-22(2)19-30(36-32(38)29(35)17-18-42-3)33(39)37-31(20-23-11-5-4-6-12-23)34(40)41-21-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28;3-2(4,5)1(6)7/h4-16,22,28-31H,17-21,35H2,1-3H3,(H,36,38)(H,37,39);(H,6,7)
• InChIKey: IHDHAUAGASKLSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid 9H-fluoren-9-ylmethyl 2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoate
• IUPAC Traditional name: trifluoroacetic acid 9H-fluoren-9-ylmethyl 2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoate

Database IDs

• PubChem SID: 164240881
• PubChem CID: 52993413

CALCULATED PROPERTIES

• Acid pKa: 12.256295
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7663047
• LogD (pH = 7.4): 4.4524207
• Log P: 5.2419004
• Molar Refractivity: 168.2549 cm^3
• Polarizability: 67.38713 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CF3COOH
• Classification: Rare Derivatives of Natural Compounds