2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid

C20H28N2O8S — CID 18459334

IUPAC2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
SMILESCCCCOc1ccc(S(=O)(=O)CC(O)(CN2C(=O)N(C)C(C)(C)C2=O)C(=O)O)cc1
InChIInChI=1S/C20H28N2O8S/c1-5-6-11-30-14-7-9-15(10-8-14)31(28,29)13-20(27,17(24)25)12-22-16(23)19(2,3)21(4)18(22)26/h7-10,27H,5-6,11-13H2,1-4H3,(H,24,25)
InChIKeyRNUCINGVVQFHCM-UHFFFAOYSA-N
MW456.52 g/mol
LogP1.13
Rot. Bonds10

About 2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid

2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid (PubChem CID 18459334) has the molecular formula C20H28N2O8S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
PubChem CID18459334
Molecular FormulaC20H28N2O8S
Molecular Weight456.52 g/mol
Exact Mass456.16
IUPAC Name2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
SMILESCCCCOc1ccc(S(=O)(=O)CC(O)(CN2C(=O)N(C)C(C)(C)C2=O)C(=O)O)cc1
InChIInChI=1S/C20H28N2O8S/c1-5-6-11-30-14-7-9-15(10-8-14)31(28,29)13-20(27,17(24)25)12-22-16(23)19(2,3)21(4)18(22)26/h7-10,27H,5-6,11-13H2,1-4H3,(H,24,25)
InChIKeyRNUCINGVVQFHCM-UHFFFAOYSA-N
XLogP1.13
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butoxyphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 18459333
N,2-dihydroxy-2-[(4-pyridin-4-ylphenyl)sulfonylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 18459326
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
5,5-dimethyl-3-[2-(4-propoxyphenoxy)ethyl]imidazolidine-2,4-dione
CID 47003689
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione
CID 59235023
3-[(2S)-3-[4-(4-chlorophenoxy)phenyl]sulfonyl-2-(hydroxyamino)propyl]-1,5,5-trimethylimidazolidine-2,4-dione
CID 20689556
1-butoxy-4-prop-2-ynylsulfonylbenzene
CID 82368851
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
3-(4-fluorophenoxy)propyl 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 46815141
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
2-(4-bromophenoxy)ethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703261
1-but-3-enylsulfonyl-4-butoxybenzene
CID 23466721

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
The IUPAC name of 2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid (CID 18459334) is 2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid.
What is the SMILES notation for 2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
The canonical SMILES for 2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid is CCCCOc1ccc(S(=O)(=O)CC(O)(CN2C(=O)N(C)C(C)(C)C2=O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
The InChIKey is RNUCINGVVQFHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O8S/c1-5-6-11-30-14-7-9-15(10-8-14)31(28,29)13-20(27,17(24)25)12-22-16(23)19(2,3)21(4)18(22)26/h7-10,27H,5-6,11-13H2,1-4H3,(H,24,25).
What are the key properties of 2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid has a molecular weight of 456.52 g/mol, XLogP of 1.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)sulfonylmethyl]-2-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid is sourced from PubChem (CID 18459334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).