2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid

C17H22F3NO2S — CID 170770188

IUPAC2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid
SMILESC=C(C)c1ccc(C(CCSCCC(N)C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2S/c1-11(2)12-3-5-13(6-4-12)14(17(18,19)20)7-9-24-10-8-15(21)16(22)23/h3-6,14-15H,1,7-10,21H2,2H3,(H,22,23)
InChIKeyZNIHHSNWZLULDL-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.29
Rot. Bonds9

About 2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid (PubChem CID 170770188) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid
PubChem CID170770188
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid
SMILESC=C(C)c1ccc(C(CCSCCC(N)C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2S/c1-11(2)12-3-5-13(6-4-12)14(17(18,19)20)7-9-24-10-8-15(21)16(22)23/h3-6,14-15H,1,7-10,21H2,2H3,(H,22,23)
InChIKeyZNIHHSNWZLULDL-UHFFFAOYSA-N
XLogP4.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane
CID 170770392
2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
CID 170770694
2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid
CID 170769933
2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid
CID 170770169
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid
CID 170770656
2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
CID 170770598
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
(1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene
CID 143594544
2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfanylbutanoic acid
CID 170770210
2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
CID 60919629

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid (CID 170770188) is 2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid is C=C(C)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-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid?
The InChIKey is ZNIHHSNWZLULDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-11(2)12-3-5-13(6-4-12)14(17(18,19)20)7-9-24-10-8-15(21)16(22)23/h3-6,14-15H,1,7-10,21H2,2H3,(H,22,23).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid has a molecular weight of 361.43 g/mol, XLogP of 4.29, 9 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-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).