methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate

C17H17N3O6 — CID 7807316

IUPACmethyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate
SMILESC=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(C(=O)OC)ccc2C)C1=O
InChIInChI=1S/C17H17N3O6/c1-4-7-19-14(22)15(23)20(17(19)25)9-13(21)18-12-8-11(16(24)26-3)6-5-10(12)2/h4-6,8H,1,7,9H2,2-3H3,(H,18,21)
InChIKeyRBUYFJZDIYBLEL-UHFFFAOYSA-N
MW359.34 g/mol
LogP0.70
Rot. Bonds6

About methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate

methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate (PubChem CID 7807316) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate
PubChem CID7807316
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Namemethyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate
SMILESC=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(C(=O)OC)ccc2C)C1=O
InChIInChI=1S/C17H17N3O6/c1-4-7-19-14(22)15(23)20(17(19)25)9-13(21)18-12-8-11(16(24)26-3)6-5-10(12)2/h4-6,8H,1,7,9H2,2-3H3,(H,18,21)
InChIKeyRBUYFJZDIYBLEL-UHFFFAOYSA-N
XLogP0.70
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-methylbenzoate
CID 7920523
N-(2-methyl-4-propan-2-yloxyphenyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 51129731
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
N-(2-methylsulfanylphenyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 7807482
N-(2,3,4-trifluorophenyl)-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]acetamide
CID 7999061
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate
CID 55304605
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 4666685
methyl 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-methylbenzoate
CID 8898920
methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate
CID 36930835
methyl 3-[[2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-methylbenzoate
CID 16550511
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate (CID 7807316) is methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate is C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(C(=O)OC)ccc2C)C1=O.
What is the InChIKey of methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate?
The InChIKey is RBUYFJZDIYBLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-4-7-19-14(22)15(23)20(17(19)25)9-13(21)18-12-8-11(16(24)26-3)6-5-10(12)2/h4-6,8H,1,7,9H2,2-3H3,(H,18,21).
What are the key properties of methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate has a molecular weight of 359.34 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 7807316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).