4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid

C15H19NO4S — CID 94780296

IUPAC4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid
SMILESCCCNC(=O)CSc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C15H19NO4S/c1-2-9-16-14(18)10-21-12-5-3-11(4-6-12)13(17)7-8-15(19)20/h3-6H,2,7-10H2,1H3,(H,16,18)(H,19,20)
InChIKeySOGGKTODSLHODD-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.35
Rot. Bonds9

About 4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid

4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid (PubChem CID 94780296) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid
PubChem CID94780296
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid
SMILESCCCNC(=O)CSc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C15H19NO4S/c1-2-9-16-14(18)10-21-12-5-3-11(4-6-12)13(17)7-8-15(19)20/h3-6H,2,7-10H2,1H3,(H,16,18)(H,19,20)
InChIKeySOGGKTODSLHODD-UHFFFAOYSA-N
XLogP2.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide
CID 82165584
2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide
CID 114233745
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
CID 82164674
4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165387
4-oxo-N-propyl-4-(4-propylphenyl)butanamide
CID 94273839
3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 43354856
5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62032850
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid
CID 82365708
4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165392
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid?
The IUPAC name of 4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid (CID 94780296) is 4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid is CCCNC(=O)CSc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid?
The InChIKey is SOGGKTODSLHODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-2-9-16-14(18)10-21-12-5-3-11(4-6-12)13(17)7-8-15(19)20/h3-6H,2,7-10H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid?
4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid is sourced from PubChem (CID 94780296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).