2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid

C23H26N2O4S — CID 18173247

IUPAC2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid
SMILESCN1C(=O)N(CCC(CSc2ccc(-c3ccccc3)cc2)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C23H26N2O4S/c1-23(2)21(28)25(22(29)24(23)3)14-13-18(20(26)27)15-30-19-11-9-17(10-12-19)16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3,(H,26,27)
InChIKeyYARHKDGSRQKDPT-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.21
Rot. Bonds8

About 2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid

2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid (PubChem CID 18173247) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid
PubChem CID18173247
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid
SMILESCN1C(=O)N(CCC(CSc2ccc(-c3ccccc3)cc2)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C23H26N2O4S/c1-23(2)21(28)25(22(29)24(23)3)14-13-18(20(26)27)15-30-19-11-9-17(10-12-19)16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3,(H,26,27)
InChIKeyYARHKDGSRQKDPT-UHFFFAOYSA-N
XLogP4.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid?
The IUPAC name of 2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid (CID 18173247) is 2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid.
What is the SMILES notation for 2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid?
The canonical SMILES for 2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid is CN1C(=O)N(CCC(CSc2ccc(-c3ccccc3)cc2)C(=O)O)C(=O)C1(C)C.
What is the InChIKey of 2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid?
The InChIKey is YARHKDGSRQKDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-23(2)21(28)25(22(29)24(23)3)14-13-18(20(26)27)15-30-19-11-9-17(10-12-19)16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3,(H,26,27).
What are the key properties of 2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid?
2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid has a molecular weight of 426.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylphenyl)sulfanylmethyl]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid is sourced from PubChem (CID 18173247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).