2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid

C19H21F6NO2S — CID 170769735

IUPAC2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid
SMILESC=C(C(=C)C(F)(F)F)c1ccc(C(CCSCCC(N)C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C19H21F6NO2S/c1-11(12(2)18(20,21)22)13-3-5-14(6-4-13)15(19(23,24)25)7-9-29-10-8-16(26)17(27)28/h3-6,15-16H,1-2,7-10,26H2,(H,27,28)
InChIKeyHISQCIKYNBIZQH-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.39
Rot. Bonds10

About 2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid (PubChem CID 170769735) has the molecular formula C19H21F6NO2S and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid
PubChem CID170769735
Molecular FormulaC19H21F6NO2S
Molecular Weight441.44 g/mol
Exact Mass441.12
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid
SMILESC=C(C(=C)C(F)(F)F)c1ccc(C(CCSCCC(N)C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C19H21F6NO2S/c1-11(12(2)18(20,21)22)13-3-5-14(6-4-13)15(19(23,24)25)7-9-29-10-8-16(26)17(27)28/h3-6,15-16H,1-2,7-10,26H2,(H,27,28)
InChIKeyHISQCIKYNBIZQH-UHFFFAOYSA-N
XLogP5.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid (CID 170769735) is 2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid is C=C(C(=C)C(F)(F)F)c1ccc(C(CCSCCC(N)C(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid?
The InChIKey is HISQCIKYNBIZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6NO2S/c1-11(12(2)18(20,21)22)13-3-5-14(6-4-13)15(19(23,24)25)7-9-29-10-8-16(26)17(27)28/h3-6,15-16H,1-2,7-10,26H2,(H,27,28).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid has a molecular weight of 441.44 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170769735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).