3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane

C20H31NO7S — CID 160972485

IUPAC3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane
SMILESC.C.CC(=O)C(C(C)=O)S(=O)(=O)C(C)CCc1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C18H23NO7S.2CH4/c1-11(27(25,26)18(12(2)20)13(3)21)4-5-14-6-8-15(9-7-14)19-16(22)10-17(23)24;;/h6-9,11,18H,4-5,10H2,1-3H3,(H,19,22)(H,23,24);2*1H4
InChIKeySYLBUBUMHMTUMG-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.65
Rot. Bonds10

About 3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane

3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane (PubChem CID 160972485) has the molecular formula C20H31NO7S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane.

Molecular Properties

Compound Name3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane
PubChem CID160972485
Molecular FormulaC20H31NO7S
Molecular Weight429.54 g/mol
Exact Mass429.18
IUPAC Name3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane
SMILESC.C.CC(=O)C(C(C)=O)S(=O)(=O)C(C)CCc1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C18H23NO7S.2CH4/c1-11(27(25,26)18(12(2)20)13(3)21)4-5-14-6-8-15(9-7-14)19-16(22)10-17(23)24;;/h6-9,11,18H,4-5,10H2,1-3H3,(H,19,22)(H,23,24);2*1H4
InChIKeySYLBUBUMHMTUMG-UHFFFAOYSA-N
XLogP2.65
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
CID 115163213
3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633
3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid
CID 21074179
3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120528412
3-amino-N-[4-(2-methylsulfonylethyl)phenyl]butanamide
CID 120873362
3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid
CID 119252347
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
3-[4-(3-methylpentanoylamino)phenyl]propanoic acid
CID 114873832
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
N-[4-[4-(4-hydroxyphenyl)butan-2-ylcarbamoylamino]phenyl]-3-methylbutanamide
CID 55698400
4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid
CID 23404985
2-amino-N-(4-propylphenyl)propanamide
CID 43378686

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane?
The IUPAC name of 3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane (CID 160972485) is 3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane.
What is the SMILES notation for 3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane?
The canonical SMILES for 3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane is C.C.CC(=O)C(C(C)=O)S(=O)(=O)C(C)CCc1ccc(NC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane?
The InChIKey is SYLBUBUMHMTUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7S.2CH4/c1-11(27(25,26)18(12(2)20)13(3)21)4-5-14-6-8-15(9-7-14)19-16(22)10-17(23)24;;/h6-9,11,18H,4-5,10H2,1-3H3,(H,19,22)(H,23,24);2*1H4.
What are the key properties of 3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane?
3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane has a molecular weight of 429.54 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane is sourced from PubChem (CID 160972485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).