3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid

C21H23N3O3 — CID 19433667

IUPAC3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(CC3CCN(CCC(=O)O)C3=O)cc2)cc1
InChIInChI=1S/C21H23N3O3/c22-20(23)17-7-5-16(6-8-17)15-3-1-14(2-4-15)13-18-9-11-24(21(18)27)12-10-19(25)26/h1-8,18H,9-13H2,(H3,22,23)(H,25,26)
InChIKeyAGKXFKPYJLSAPO-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.50
Rot. Bonds7

About 3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid

3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid (PubChem CID 19433667) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid
PubChem CID19433667
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(CC3CCN(CCC(=O)O)C3=O)cc2)cc1
InChIInChI=1S/C21H23N3O3/c22-20(23)17-7-5-16(6-8-17)15-3-1-14(2-4-15)13-18-9-11-24(21(18)27)12-10-19(25)26/h1-8,18H,9-13H2,(H3,22,23)(H,25,26)
InChIKeyAGKXFKPYJLSAPO-UHFFFAOYSA-N
XLogP2.50
TPSA107.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
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
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-[4-[5-(4-carbamimidoylphenyl)-1-oxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoic acid
CID 10384655
3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
CID 22098882
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid
CID 22098236
3-[4-[3-(4-carbamimidoylphenyl)-2-methyl-5-oxopyrazol-1-yl]phenyl]propanoic acid
CID 19376608
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
CID 22098424

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid (CID 19433667) is 3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(CC3CCN(CCC(=O)O)C3=O)cc2)cc1.
What is the InChIKey of 3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid?
The InChIKey is AGKXFKPYJLSAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c22-20(23)17-7-5-16(6-8-17)15-3-1-14(2-4-15)13-18-9-11-24(21(18)27)12-10-19(25)26/h1-8,18H,9-13H2,(H3,22,23)(H,25,26).
What are the key properties of 3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid?
3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 19433667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).