4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

C28H30N2O5S — CID 22786434

IUPAC4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCCCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)CCC(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H30N2O5S/c1-2-3-19-35-23-13-9-22(10-14-23)30-28(34)27(20-7-5-4-6-8-20)36-24-15-11-21(12-16-24)29-25(31)17-18-26(32)33/h4-16,27H,2-3,17-19H2,1H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyXNOZVTWKMUYFSF-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.14
Rot. Bonds13

About 4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 22786434) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is 4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID22786434
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCCCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)CCC(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H30N2O5S/c1-2-3-19-35-23-13-9-22(10-14-23)30-28(34)27(20-7-5-4-6-8-20)36-24-15-11-21(12-16-24)29-25(31)17-18-26(32)33/h4-16,27H,2-3,17-19H2,1H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyXNOZVTWKMUYFSF-UHFFFAOYSA-N
XLogP6.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786389
N-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22782891
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098739
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23095714
4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid
CID 18897250
N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21169729
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098239
2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
CID 23101069
N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22777992
N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]pentanamide
CID 22778346
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
2-phenyl-N-(4-phenylmethoxyphenyl)-2-phenylsulfanylacetamide
CID 2905293

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (CID 22786434) is 4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is CCCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)CCC(=O)O)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is XNOZVTWKMUYFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-2-3-19-35-23-13-9-22(10-14-23)30-28(34)27(20-7-5-4-6-8-20)36-24-15-11-21(12-16-24)29-25(31)17-18-26(32)33/h4-16,27H,2-3,17-19H2,1H3,(H,29,31)(H,30,34)(H,32,33).
What are the key properties of 4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 506.62 g/mol, XLogP of 6.14, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 22786434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).