2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid

C23H25ClN2O7S — CID 18459296

IUPAC2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid
SMILESCCCCN1CC(=O)N(CC(O)(CS(=O)(=O)c2cc(Cl)ccc2-c2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C23H25ClN2O7S/c1-2-3-11-25-13-20(27)26(22(25)30)14-23(31,21(28)29)15-34(32,33)19-12-17(24)9-10-18(19)16-7-5-4-6-8-16/h4-10,12,31H,2-3,11,13-15H2,1H3,(H,28,29)
InChIKeyUTDLHGQDFRFVDT-UHFFFAOYSA-N
MW508.98 g/mol
LogP2.66
Rot. Bonds10

About 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid

2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid (PubChem CID 18459296) has the molecular formula C23H25ClN2O7S and a molecular weight of 508.98 g/mol. Its IUPAC name is 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid
PubChem CID18459296
Molecular FormulaC23H25ClN2O7S
Molecular Weight508.98 g/mol
Exact Mass508.11
IUPAC Name2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid
SMILESCCCCN1CC(=O)N(CC(O)(CS(=O)(=O)c2cc(Cl)ccc2-c2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C23H25ClN2O7S/c1-2-3-11-25-13-20(27)26(22(25)30)14-23(31,21(28)29)15-34(32,33)19-12-17(24)9-10-18(19)16-7-5-4-6-8-16/h4-10,12,31H,2-3,11,13-15H2,1H3,(H,28,29)
InChIKeyUTDLHGQDFRFVDT-UHFFFAOYSA-N
XLogP2.66
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid?
The IUPAC name of 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid (CID 18459296) is 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid.
What is the SMILES notation for 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid?
The canonical SMILES for 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid is CCCCN1CC(=O)N(CC(O)(CS(=O)(=O)c2cc(Cl)ccc2-c2ccccc2)C(=O)O)C1=O.
What is the InChIKey of 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid?
The InChIKey is UTDLHGQDFRFVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O7S/c1-2-3-11-25-13-20(27)26(22(25)30)14-23(31,21(28)29)15-34(32,33)19-12-17(24)9-10-18(19)16-7-5-4-6-8-16/h4-10,12,31H,2-3,11,13-15H2,1H3,(H,28,29).
What are the key properties of 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid?
2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid has a molecular weight of 508.98 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid is sourced from PubChem (CID 18459296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).