2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid

C22H26N2O3S — CID 54006477

IUPAC2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
SMILESCCSc1cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C22H26N2O3S/c1-5-22(21(25)26,24-18-10-7-16(14-23)8-11-18)17-9-12-19(27-15(3)4)20(13-17)28-6-2/h7-13,15,24H,5-6H2,1-4H3,(H,25,26)
InChIKeyKPFPMLDTFMDFQM-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.26
Rot. Bonds9

About 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid

2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid (PubChem CID 54006477) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
PubChem CID54006477
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
SMILESCCSc1cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C22H26N2O3S/c1-5-22(21(25)26,24-18-10-7-16(14-23)8-11-18)17-9-12-19(27-15(3)4)20(13-17)28-6-2/h7-13,15,24H,5-6H2,1-4H3,(H,25,26)
InChIKeyKPFPMLDTFMDFQM-UHFFFAOYSA-N
XLogP5.26
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54119179
2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid
CID 54364332
2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid
CID 57149041
2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid
CID 54170947
2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid
CID 54044853
2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid
CID 57008301
2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid
CID 91403826
2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid
CID 54291630
2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid
CID 54185838
5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47704156
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid (CID 54006477) is 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid is CCSc1cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)ccc1OC(C)C.
What is the InChIKey of 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid?
The InChIKey is KPFPMLDTFMDFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-5-22(21(25)26,24-18-10-7-16(14-23)8-11-18)17-9-12-19(27-15(3)4)20(13-17)28-6-2/h7-13,15,24H,5-6H2,1-4H3,(H,25,26).
What are the key properties of 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid?
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid has a molecular weight of 398.53 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid is sourced from PubChem (CID 54006477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).