3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid

C18H19N5O3 — CID 22098578

IUPAC3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)O)C3=O)cc2)nc1
InChIInChI=1S/C18H19N5O3/c19-17(20)13-3-6-15(21-11-13)12-1-4-14(5-2-12)23-10-9-22(18(23)26)8-7-16(24)25/h1-6,11H,7-10H2,(H3,19,20)(H,24,25)
InChIKeyHFCCFHOTXYAHLX-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.75
Rot. Bonds6

About 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid

3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid (PubChem CID 22098578) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
PubChem CID22098578
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)O)C3=O)cc2)nc1
InChIInChI=1S/C18H19N5O3/c19-17(20)13-3-6-15(21-11-13)12-1-4-14(5-2-12)23-10-9-22(18(23)26)8-7-16(24)25/h1-6,11H,7-10H2,(H3,19,20)(H,24,25)
InChIKeyHFCCFHOTXYAHLX-UHFFFAOYSA-N
XLogP1.75
TPSA123.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
CID 18989483
2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
CID 15035961
3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid
CID 19419765
3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid
CID 19433667
6-(6-bromo-3-pyridinyl)pyridine-3-carboximidamide
CID 171526735
methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride
CID 22098639
3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid
CID 22098544
3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
CID 19419809
methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
CID 22098843
3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 18321664
2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid
CID 18989509
6-[3-(5-carbamimidoyl-2-pyridinyl)phenyl]pyridine-3-carboximidamide
CID 71745309

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid (CID 22098578) is 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)O)C3=O)cc2)nc1.
What is the InChIKey of 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid?
The InChIKey is HFCCFHOTXYAHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c19-17(20)13-3-6-15(21-11-13)12-1-4-14(5-2-12)23-10-9-22(18(23)26)8-7-16(24)25/h1-6,11H,7-10H2,(H3,19,20)(H,24,25).
What are the key properties of 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid?
3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid has a molecular weight of 353.38 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 22098578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).