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

C13H13N3O5 — CID 60895323

IUPAC3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(CN1C(=O)CNC1=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H13N3O5/c17-10(7-16-11(18)6-15-13(16)21)14-5-8-2-1-3-9(4-8)12(19)20/h1-4H,5-7H2,(H,14,17)(H,15,21)(H,19,20)
InChIKeyKQJFJAGXSRSICY-UHFFFAOYSA-N
MW291.26 g/mol
LogP-0.45
Rot. Bonds5

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

3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 60895323) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid
PubChem CID60895323
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(CN1C(=O)CNC1=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H13N3O5/c17-10(7-16-11(18)6-15-13(16)21)14-5-8-2-1-3-9(4-8)12(19)20/h1-4H,5-7H2,(H,14,17)(H,15,21)(H,19,20)
InChIKeyKQJFJAGXSRSICY-UHFFFAOYSA-N
XLogP-0.45
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid
CID 125419103
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
2-(2,5-dioxoimidazolidin-1-yl)-N-(2,2-diphenylethyl)acetamide
CID 86975393
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
2-(2,5-dioxoimidazolidin-1-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)acetamide
CID 138385422
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544
2-(2,5-dioxoimidazolidin-1-yl)-N-phenylmethoxyacetamide
CID 60668288
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid
CID 108767672
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410
3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
CID 108745382

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid (CID 60895323) is 3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid is O=C(CN1C(=O)CNC1=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is KQJFJAGXSRSICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-10(7-16-11(18)6-15-13(16)21)14-5-8-2-1-3-9(4-8)12(19)20/h1-4H,5-7H2,(H,14,17)(H,15,21)(H,19,20).
What are the key properties of 3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid?
3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 291.26 g/mol, XLogP of -0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 60895323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).