4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid

C23H28N2O4S — CID 18897156

IUPAC4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
SMILESCCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C23H28N2O4S/c1-4-20(23(29)25-17-10-8-16(9-11-17)15(2)3)30-19-7-5-6-18(14-19)24-21(26)12-13-22(27)28/h5-11,14-15,20H,4,12-13H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)
InChIKeyXSJLGOZMQWZCDH-UHFFFAOYSA-N
MW428.55 g/mol
LogP5.12
Rot. Bonds10

About 4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid

4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid (PubChem CID 18897156) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
PubChem CID18897156
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
SMILESCCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C23H28N2O4S/c1-4-20(23(29)25-17-10-8-16(9-11-17)15(2)3)30-19-7-5-6-18(14-19)24-21(26)12-13-22(27)28/h5-11,14-15,20H,4,12-13H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)
InChIKeyXSJLGOZMQWZCDH-UHFFFAOYSA-N
XLogP5.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid with MolForge

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Related Compounds

N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901392
4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897165
2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18906576
4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897042
N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908304
4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18898879
N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
CID 18901661
4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897016
4-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897163
2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 18901711
4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898889

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid?
The IUPAC name of 4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid (CID 18897156) is 4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid is CCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid?
The InChIKey is XSJLGOZMQWZCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-4-20(23(29)25-17-10-8-16(9-11-17)15(2)3)30-19-7-5-6-18(14-19)24-21(26)12-13-22(27)28/h5-11,14-15,20H,4,12-13H2,1-3H3,(H,24,26)(H,25,29)(H,27,28).
What are the key properties of 4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid?
4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid has a molecular weight of 428.55 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid is sourced from PubChem (CID 18897156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).