3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid

C15H17N3O5 — CID 125419103

IUPAC3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid
SMILESCC1(C)C(=O)NC(=O)N1CC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H17N3O5/c1-15(2)13(22)17-14(23)18(15)8-11(19)16-7-9-4-3-5-10(6-9)12(20)21/h3-6H,7-8H2,1-2H3,(H,16,19)(H,20,21)(H,17,22,23)
InChIKeyRPWJVKQSNYCZDT-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.33
Rot. Bonds5

About 3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid

3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 125419103) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid
PubChem CID125419103
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid
SMILESCC1(C)C(=O)NC(=O)N1CC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H17N3O5/c1-15(2)13(22)17-14(23)18(15)8-11(19)16-7-9-4-3-5-10(6-9)12(20)21/h3-6H,7-8H2,1-2H3,(H,16,19)(H,20,21)(H,17,22,23)
InChIKeyRPWJVKQSNYCZDT-UHFFFAOYSA-N
XLogP0.33
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid
CID 60895323
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid
CID 60894962
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
CID 61161502
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410
3-[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]-N-ethyl-N-methylbenzamide
CID 136542546
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid (CID 125419103) is 3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid is CC1(C)C(=O)NC(=O)N1CC(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is RPWJVKQSNYCZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-15(2)13(22)17-14(23)18(15)8-11(19)16-7-9-4-3-5-10(6-9)12(20)21/h3-6H,7-8H2,1-2H3,(H,16,19)(H,20,21)(H,17,22,23).
What are the key properties of 3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid?
3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 319.32 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 125419103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).