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

C26H31F4NO4S — CID 68587540

IUPAC(2R)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCC(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F)[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H31F4NO4S/c1-6-17(25(5,22(32)33)31-23(34)35-24(2,3)4)12-10-16-11-13-20(15-21(16)27)36-19-9-7-8-18(14-19)26(28,29)30/h7-9,11,13-15,17H,6,10,12H2,1-5H3,(H,31,34)(H,32,33)/t17?,25-/m1/s1
InChIKeyJZKBSDQRGQVDGO-DNIBEGIYSA-N
MW529.60 g/mol
LogP7.32
Rot. Bonds9

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

(2R)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 68587540) has the molecular formula C26H31F4NO4S and a molecular weight of 529.60 g/mol. Its IUPAC name is (2R)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID68587540
Molecular FormulaC26H31F4NO4S
Molecular Weight529.60 g/mol
Exact Mass529.19
IUPAC Name(2R)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCC(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F)[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H31F4NO4S/c1-6-17(25(5,22(32)33)31-23(34)35-24(2,3)4)12-10-16-11-13-20(15-21(16)27)36-19-9-7-8-18(14-19)26(28,29)30/h7-9,11,13-15,17H,6,10,12H2,1-5H3,(H,31,34)(H,32,33)/t17?,25-/m1/s1
InChIKeyJZKBSDQRGQVDGO-DNIBEGIYSA-N
XLogP7.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2R)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 68587540) is (2R)-3-ethyl-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)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2R)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CCC(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F)[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is JZKBSDQRGQVDGO-DNIBEGIYSA-N. The full InChI is InChI=1S/C26H31F4NO4S/c1-6-17(25(5,22(32)33)31-23(34)35-24(2,3)4)12-10-16-11-13-20(15-21(16)27)36-19-9-7-8-18(14-19)26(28,29)30/h7-9,11,13-15,17H,6,10,12H2,1-5H3,(H,31,34)(H,32,33)/t17?,25-/m1/s1.
What are the key properties of (2R)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2R)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 529.60 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-ethyl-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 68587540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).