[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate

C15H17N3O4 — CID 9063294

IUPAC[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H17N3O4/c1-3-4-5-13(19)22-9(2)14(20)16-10-6-7-11-12(8-10)18-15(21)17-11/h4-9H,3H2,1-2H3,(H,16,20)(H2,17,18,21)/b5-4+/t9-/m1/s1
InChIKeyUMKFXENJNBGBDJ-XNPJLODASA-N
MW303.32 g/mol
LogP1.69
Rot. Bonds5

About [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate

[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate (PubChem CID 9063294) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate
PubChem CID9063294
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H17N3O4/c1-3-4-5-13(19)22-9(2)14(20)16-10-6-7-11-12(8-10)18-15(21)17-11/h4-9H,3H2,1-2H3,(H,16,20)(H2,17,18,21)/b5-4+/t9-/m1/s1
InChIKeyUMKFXENJNBGBDJ-XNPJLODASA-N
XLogP1.69
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740471
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673311
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383040
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] thiophene-3-carboxylate
CID 9383473
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549941
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091777
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000228
diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate
CID 121329545
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957420
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoxaline-6-carboxylate
CID 8890074
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 1H-indazole-3-carboxylate
CID 45356093
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619677

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate (CID 9063294) is [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate is CC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate?
The InChIKey is UMKFXENJNBGBDJ-XNPJLODASA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-4-5-13(19)22-9(2)14(20)16-10-6-7-11-12(8-10)18-15(21)17-11/h4-9H,3H2,1-2H3,(H,16,20)(H2,17,18,21)/b5-4+/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate?
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate has a molecular weight of 303.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate is sourced from PubChem (CID 9063294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).