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

C24H32F3NO3S — CID 89298397

IUPAC(E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid
SMILESC=C/C(=C\[C@@H](C)C(C)SCC(N)/C(C)=C(\O)c1ccc(C(F)(F)F)cc1)[C@@H](C)CC(=O)O
InChIInChI=1S/C24H32F3NO3S/c1-6-18(15(3)12-22(29)30)11-14(2)17(5)32-13-21(28)16(4)23(31)19-7-9-20(10-8-19)24(25,26)27/h6-11,14-15,17,21,31H,1,12-13,28H2,2-5H3,(H,29,30)/b18-11+,23-16-/t14-,15+,17?,21?/m1/s1
InChIKeyIDIKYHRYOUMIFQ-ODPNTABGSA-N
MW471.59 g/mol
LogP6.30
Rot. Bonds11

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

(E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid (PubChem CID 89298397) has the molecular formula C24H32F3NO3S and a molecular weight of 471.59 g/mol. Its IUPAC name is (E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid.

Molecular Properties

Compound Name(E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid
PubChem CID89298397
Molecular FormulaC24H32F3NO3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name(E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid
SMILESC=C/C(=C\[C@@H](C)C(C)SCC(N)/C(C)=C(\O)c1ccc(C(F)(F)F)cc1)[C@@H](C)CC(=O)O
InChIInChI=1S/C24H32F3NO3S/c1-6-18(15(3)12-22(29)30)11-14(2)17(5)32-13-21(28)16(4)23(31)19-7-9-20(10-8-19)24(25,26)27/h6-11,14-15,17,21,31H,1,12-13,28H2,2-5H3,(H,29,30)/b18-11+,23-16-/t14-,15+,17?,21?/m1/s1
InChIKeyIDIKYHRYOUMIFQ-ODPNTABGSA-N
XLogP6.30
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 56.30
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 (E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid?
The IUPAC name of (E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid (CID 89298397) is (E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid.
What is the SMILES notation for (E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid?
The canonical SMILES for (E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid is C=C/C(=C\[C@@H](C)C(C)SCC(N)/C(C)=C(\O)c1ccc(C(F)(F)F)cc1)[C@@H](C)CC(=O)O.
What is the InChIKey of (E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid?
The InChIKey is IDIKYHRYOUMIFQ-ODPNTABGSA-N. The full InChI is InChI=1S/C24H32F3NO3S/c1-6-18(15(3)12-22(29)30)11-14(2)17(5)32-13-21(28)16(4)23(31)19-7-9-20(10-8-19)24(25,26)27/h6-11,14-15,17,21,31H,1,12-13,28H2,2-5H3,(H,29,30)/b18-11+,23-16-/t14-,15+,17?,21?/m1/s1.
What are the key properties of (E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid?
(E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid has a molecular weight of 471.59 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid is sourced from PubChem (CID 89298397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).