(2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C24H27F4NO4S — CID 68702136

About (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 68702136) has the molecular formula C24H27F4NO4S and a molecular weight of 501.54 g/mol. Its IUPAC name is (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 68702136
• Molecular Formula: C24H27F4NO4S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.16
• IUPAC Name: (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@](C)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F)C(=O)O
• InChI: InChI=1S/C24H27F4NO4S/c1-22(2,3)33-21(32)29-23(4,20(30)31)12-6-7-15-10-11-18(14-19(15)25)34-17-9-5-8-16(13-17)24(26,27)28/h5,8-11,13-14H,6-7,12H2,1-4H3,(H,29,32)(H,30,31)/t23-/m1/s1
• InChIKey: LSGSOVIFHUNYCQ-HSZRJFAPSA-N
• XLogP: 6.69
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 68702136) is (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)N[C@](C)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F)C(=O)O.

What is the InChIKey of (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is LSGSOVIFHUNYCQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27F4NO4S/c1-22(2,3)33-21(32)29-23(4,20(30)31)12-6-7-15-10-11-18(14-19(15)25)34-17-9-5-8-16(13-17)24(26,27)28/h5,8-11,13-14H,6-7,12H2,1-4H3,(H,29,32)(H,30,31)/t23-/m1/s1.

What are the key properties of (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

(2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 501.54 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 68702136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).