2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid

C17H20N2O5S — CID 91571981

IUPAC2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid
SMILESCN1C(=O)N(CCC(S)(C(=O)O)C(=O)c2ccccc2)C(=O)C1(C)C
InChIInChI=1S/C17H20N2O5S/c1-16(2)13(21)19(15(24)18(16)3)10-9-17(25,14(22)23)12(20)11-7-5-4-6-8-11/h4-8,25H,9-10H2,1-3H3,(H,22,23)
InChIKeyYETMUUHZQWUKGE-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.69
Rot. Bonds6

About 2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid

2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid (PubChem CID 91571981) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid
PubChem CID91571981
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid
SMILESCN1C(=O)N(CCC(S)(C(=O)O)C(=O)c2ccccc2)C(=O)C1(C)C
InChIInChI=1S/C17H20N2O5S/c1-16(2)13(21)19(15(24)18(16)3)10-9-17(25,14(22)23)12(20)11-7-5-4-6-8-11/h4-8,25H,9-10H2,1-3H3,(H,22,23)
InChIKeyYETMUUHZQWUKGE-UHFFFAOYSA-N
XLogP1.69
TPSA94.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
(2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium
CID 11168358
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2-bromo-1-phenyl-2-sulfanylpropan-1-one
CID 23463078
(5S)-5-(cyclohexylmethyl)-1,5-dimethyl-3-phenacylimidazolidine-2,4-dione
CID 126729237
3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanal
CID 20725533
5-cyclobutyl-1,5-dimethyl-3-phenacylimidazolidine-2,4-dione
CID 78324504
1,5-dimethyl-5-[(1S,5R)-3-methyl-3-bicyclo[3.3.1]nonanyl]-3-phenacylimidazolidine-2,4-dione
CID 126729135
2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
CID 18459334
5-(2-ethoxyphenyl)-1,5-dimethyl-3-phenacylimidazolidine-2,4-dione
CID 90358741
2,5-dihydroxy-2-methyl-1-phenylpentan-1-one
CID 175459425
2,2-dibromo-1-phenylpentan-1-one
CID 15696195

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid?
The IUPAC name of 2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid (CID 91571981) is 2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid.
What is the SMILES notation for 2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid?
The canonical SMILES for 2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid is CN1C(=O)N(CCC(S)(C(=O)O)C(=O)c2ccccc2)C(=O)C1(C)C.
What is the InChIKey of 2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid?
The InChIKey is YETMUUHZQWUKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-16(2)13(21)19(15(24)18(16)3)10-9-17(25,14(22)23)12(20)11-7-5-4-6-8-11/h4-8,25H,9-10H2,1-3H3,(H,22,23).
What are the key properties of 2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid?
2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid has a molecular weight of 364.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid is sourced from PubChem (CID 91571981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).