2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

C28H33ClF3NO4S — CID 68585674

IUPAC2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=CC(CC)C(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H33ClF3NO4S/c1-6-19(7-2)27(24(34)35,33-25(36)37-26(3,4)5)15-9-10-18-13-14-22(17-23(18)29)38-21-12-8-11-20(16-21)28(30,31)32/h6,8,11-14,16-17,19H,1,7,9-10,15H2,2-5H3,(H,33,36)(H,34,35)
InChIKeyQVKUFMSKAOGDLX-UHFFFAOYSA-N
MW572.09 g/mol
LogP8.39
Rot. Bonds11

About 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 68585674) has the molecular formula C28H33ClF3NO4S and a molecular weight of 572.09 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
PubChem CID68585674
Molecular FormulaC28H33ClF3NO4S
Molecular Weight572.09 g/mol
Exact Mass571.18
IUPAC Name2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=CC(CC)C(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H33ClF3NO4S/c1-6-19(7-2)27(24(34)35,33-25(36)37-26(3,4)5)15-9-10-18-13-14-22(17-23(18)29)38-21-12-8-11-20(16-21)28(30,31)32/h6,8,11-14,16-17,19H,1,7,9-10,15H2,2-5H3,(H,33,36)(H,34,35)
InChIKeyQVKUFMSKAOGDLX-UHFFFAOYSA-N
XLogP8.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.09
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The IUPAC name of 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 68585674) is 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.
What is the SMILES notation for 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The canonical SMILES for 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is C=CC(CC)C(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The InChIKey is QVKUFMSKAOGDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3NO4S/c1-6-19(7-2)27(24(34)35,33-25(36)37-26(3,4)5)15-9-10-18-13-14-22(17-23(18)29)38-21-12-8-11-20(16-21)28(30,31)32/h6,8,11-14,16-17,19H,1,7,9-10,15H2,2-5H3,(H,33,36)(H,34,35).
What are the key properties of 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 572.09 g/mol, XLogP of 8.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 68585674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).