3-(2-carbamimidoylpyrrol-1-yl)propanoic acid

C8H11N3O2 — CID 10845113

IUPAC3-(2-carbamimidoylpyrrol-1-yl)propanoic acid
SMILES[H]/N=C(\N)c1cccn1CCC(=O)O
InChIInChI=1S/C8H11N3O2/c9-8(10)6-2-1-4-11(6)5-3-7(12)13/h1-2,4H,3,5H2,(H3,9,10)(H,12,13)
InChIKeyLUUWZJOSOLLKIT-UHFFFAOYSA-N
MW181.20 g/mol
LogP0.25
Rot. Bonds4

About 3-(2-carbamimidoylpyrrol-1-yl)propanoic acid

3-(2-carbamimidoylpyrrol-1-yl)propanoic acid (PubChem CID 10845113) has the molecular formula C8H11N3O2 and a molecular weight of 181.20 g/mol. Its IUPAC name is 3-(2-carbamimidoylpyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-carbamimidoylpyrrol-1-yl)propanoic acid
PubChem CID10845113
Molecular FormulaC8H11N3O2
Molecular Weight181.20 g/mol
Exact Mass181.09
IUPAC Name3-(2-carbamimidoylpyrrol-1-yl)propanoic acid
SMILES[H]/N=C(\N)c1cccn1CCC(=O)O
InChIInChI=1S/C8H11N3O2/c9-8(10)6-2-1-4-11(6)5-3-7(12)13/h1-2,4H,3,5H2,(H3,9,10)(H,12,13)
InChIKeyLUUWZJOSOLLKIT-UHFFFAOYSA-N
XLogP0.25
TPSA92.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 50.25
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-carbamimidoylpyrrol-1-yl)propanoic acid?
The IUPAC name of 3-(2-carbamimidoylpyrrol-1-yl)propanoic acid (CID 10845113) is 3-(2-carbamimidoylpyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-carbamimidoylpyrrol-1-yl)propanoic acid?
The canonical SMILES for 3-(2-carbamimidoylpyrrol-1-yl)propanoic acid is [H]/N=C(\N)c1cccn1CCC(=O)O.
What is the InChIKey of 3-(2-carbamimidoylpyrrol-1-yl)propanoic acid?
The InChIKey is LUUWZJOSOLLKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c9-8(10)6-2-1-4-11(6)5-3-7(12)13/h1-2,4H,3,5H2,(H3,9,10)(H,12,13).
What are the key properties of 3-(2-carbamimidoylpyrrol-1-yl)propanoic acid?
3-(2-carbamimidoylpyrrol-1-yl)propanoic acid has a molecular weight of 181.20 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbamimidoylpyrrol-1-yl)propanoic acid is sourced from PubChem (CID 10845113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).