3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid

C22H19N5O3 — CID 22098262

IUPAC3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3c(=O)n(CCC(=O)O)c4cccnc43)cc2)cc1
InChIInChI=1S/C22H19N5O3/c23-20(24)16-5-3-14(4-6-16)15-7-9-17(10-8-15)27-21-18(2-1-12-25-21)26(22(27)30)13-11-19(28)29/h1-10,12H,11,13H2,(H3,23,24)(H,28,29)
InChIKeyOSMQMRNXJHOAJP-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.61
Rot. Bonds6

About 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid

3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid (PubChem CID 22098262) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid
PubChem CID22098262
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3c(=O)n(CCC(=O)O)c4cccnc43)cc2)cc1
InChIInChI=1S/C22H19N5O3/c23-20(24)16-5-3-14(4-6-16)15-7-9-17(10-8-15)27-21-18(2-1-12-25-21)26(22(27)30)13-11-19(28)29/h1-10,12H,11,13H2,(H3,23,24)(H,28,29)
InChIKeyOSMQMRNXJHOAJP-UHFFFAOYSA-N
XLogP2.61
TPSA126.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid
CID 22098544
2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid
CID 22098236
methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate
CID 22098508
3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 22098578
3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
CID 19419809
3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid
CID 19433667
2-[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]-N-propylacetamide
CID 71841486
3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 19376756
3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid
CID 54296148
3-[4-[3-(4-carbamimidoylphenyl)-2-methyl-5-oxopyrazol-1-yl]phenyl]propanoic acid
CID 19376608
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
CID 22098424
3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid (CID 22098262) is 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(-n3c(=O)n(CCC(=O)O)c4cccnc43)cc2)cc1.
What is the InChIKey of 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid?
The InChIKey is OSMQMRNXJHOAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c23-20(24)16-5-3-14(4-6-16)15-7-9-17(10-8-15)27-21-18(2-1-12-25-21)26(22(27)30)13-11-19(28)29/h1-10,12H,11,13H2,(H3,23,24)(H,28,29).
What are the key properties of 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid?
3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid has a molecular weight of 401.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid is sourced from PubChem (CID 22098262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).