2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane

C22H28F3NO3S — CID 170770392

IUPAC2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane
SMILESCC.NC(CCSCCC(c1ccc(-c2ccccc2O)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H22F3NO3S.C2H6/c21-20(22,23)16(9-11-28-12-10-17(24)19(26)27)14-7-5-13(6-8-14)15-3-1-2-4-18(15)25;1-2/h1-8,16-17,25H,9-12,24H2,(H,26,27);1-2H3
InChIKeyISWALOQOILMYFK-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.66
Rot. Bonds9

About 2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane

2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane (PubChem CID 170770392) has the molecular formula C22H28F3NO3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane
PubChem CID170770392
Molecular FormulaC22H28F3NO3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane
SMILESCC.NC(CCSCCC(c1ccc(-c2ccccc2O)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H22F3NO3S.C2H6/c21-20(22,23)16(9-11-28-12-10-17(24)19(26)27)14-7-5-13(6-8-14)15-3-1-2-4-18(15)25;1-2/h1-8,16-17,25H,9-12,24H2,(H,26,27);1-2H3
InChIKeyISWALOQOILMYFK-UHFFFAOYSA-N
XLogP5.66
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid
CID 170770188
2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
CID 170770694
2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid
CID 170770169
2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid
CID 170769933
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid
CID 174247125
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-[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfanylbutanoic acid
CID 170770210
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
(2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 170770607
2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid
CID 170770577
(1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene
CID 143594544

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane (CID 170770392) is 2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane is CC.NC(CCSCCC(c1ccc(-c2ccccc2O)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane?
The InChIKey is ISWALOQOILMYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S.C2H6/c21-20(22,23)16(9-11-28-12-10-17(24)19(26)27)14-7-5-13(6-8-14)15-3-1-2-4-18(15)25;1-2/h1-8,16-17,25H,9-12,24H2,(H,26,27);1-2H3.
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane?
2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane has a molecular weight of 443.53 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane is sourced from PubChem (CID 170770392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).