(3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid

C23H25F6NO3S — CID 89298396

IUPAC(3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid
SMILESC=C/C(=C\C=C(/C)SCC(N)/C(C)=C(\O)c1ccc(C(F)(F)F)cc1)[C@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C23H25F6NO3S/c1-4-15(18(11-20(31)32)23(27,28)29)6-5-13(2)34-12-19(30)14(3)21(33)16-7-9-17(10-8-16)22(24,25)26/h4-10,18-19,33H,1,11-12,30H2,2-3H3,(H,31,32)/b13-5+,15-6+,21-14-/t18-,19?/m0/s1
InChIKeyATBLTITYSGXMBI-MZZQHPETSA-N
MW509.51 g/mol
LogP6.72
Rot. Bonds10

About (3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid

(3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid (PubChem CID 89298396) has the molecular formula C23H25F6NO3S and a molecular weight of 509.51 g/mol. Its IUPAC name is (3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid.

Molecular Properties

Compound Name(3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid
PubChem CID89298396
Molecular FormulaC23H25F6NO3S
Molecular Weight509.51 g/mol
Exact Mass509.15
IUPAC Name(3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid
SMILESC=C/C(=C\C=C(/C)SCC(N)/C(C)=C(\O)c1ccc(C(F)(F)F)cc1)[C@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C23H25F6NO3S/c1-4-15(18(11-20(31)32)23(27,28)29)6-5-13(2)34-12-19(30)14(3)21(33)16-7-9-17(10-8-16)22(24,25)26/h4-10,18-19,33H,1,11-12,30H2,2-3H3,(H,31,32)/b13-5+,15-6+,21-14-/t18-,19?/m0/s1
InChIKeyATBLTITYSGXMBI-MZZQHPETSA-N
XLogP6.72
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid?
The IUPAC name of (3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid (CID 89298396) is (3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid.
What is the SMILES notation for (3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid?
The canonical SMILES for (3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid is C=C/C(=C\C=C(/C)SCC(N)/C(C)=C(\O)c1ccc(C(F)(F)F)cc1)[C@H](CC(=O)O)C(F)(F)F.
What is the InChIKey of (3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid?
The InChIKey is ATBLTITYSGXMBI-MZZQHPETSA-N. The full InChI is InChI=1S/C23H25F6NO3S/c1-4-15(18(11-20(31)32)23(27,28)29)6-5-13(2)34-12-19(30)14(3)21(33)16-7-9-17(10-8-16)22(24,25)26/h4-10,18-19,33H,1,11-12,30H2,2-3H3,(H,31,32)/b13-5+,15-6+,21-14-/t18-,19?/m0/s1.
What are the key properties of (3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid?
(3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid has a molecular weight of 509.51 g/mol, XLogP of 6.72, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid is sourced from PubChem (CID 89298396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).