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

C13H13N3O5 — CID 62948565

IUPAC3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)CN2C(=O)CNC2=O)cccc1C(=O)O
InChIInChI=1S/C13H13N3O5/c1-7-8(12(19)20)3-2-4-9(7)15-10(17)6-16-11(18)5-14-13(16)21/h2-4H,5-6H2,1H3,(H,14,21)(H,15,17)(H,19,20)
InChIKeyKEHGZNLYSGPBTK-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.18
Rot. Bonds4

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

3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-methylbenzoic acid (PubChem CID 62948565) 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]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-methylbenzoic acid
PubChem CID62948565
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)CN2C(=O)CNC2=O)cccc1C(=O)O
InChIInChI=1S/C13H13N3O5/c1-7-8(12(19)20)3-2-4-9(7)15-10(17)6-16-11(18)5-14-13(16)21/h2-4H,5-6H2,1H3,(H,14,21)(H,15,17)(H,19,20)
InChIKeyKEHGZNLYSGPBTK-UHFFFAOYSA-N
XLogP0.18
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.18
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

ethyl 2-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]benzoate
CID 110686826
2-chloro-6-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]benzoic acid
CID 63723093
2-(2,5-dioxoimidazolidin-1-yl)-N-(2-fluorophenyl)acetamide
CID 110686766
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
N-(3-amino-2-methylphenyl)-4-(2,5-dioxoimidazolidin-1-yl)butanamide
CID 16796113
3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid
CID 61327665
N-(3,4-dimethylphenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 110686754
3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
CID 55025823
3-[[2-(4-chlorophenyl)acetyl]amino]-2-methylbenzoic acid
CID 974933
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
2-(2,5-dioxoimidazolidin-1-yl)-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)acetamide
CID 46995129

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-methylbenzoic acid (CID 62948565) is 3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-methylbenzoic acid is Cc1c(NC(=O)CN2C(=O)CNC2=O)cccc1C(=O)O.
What is the InChIKey of 3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-methylbenzoic acid?
The InChIKey is KEHGZNLYSGPBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7-8(12(19)20)3-2-4-9(7)15-10(17)6-16-11(18)5-14-13(16)21/h2-4H,5-6H2,1H3,(H,14,21)(H,15,17)(H,19,20).
What are the key properties of 3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-methylbenzoic acid?
3-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-methylbenzoic acid has a molecular weight of 291.26 g/mol, XLogP of 0.18, 4 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]-2-methylbenzoic acid is sourced from PubChem (CID 62948565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).