2-carbamimidoylbutanoic acid

C5H10N2O2 — CID 18473228

IUPAC2-carbamimidoylbutanoic acid
SMILES[H]/N=C(\N)C(CC)C(=O)O
InChIInChI=1S/C5H10N2O2/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H3,6,7)(H,8,9)
InChIKeyIKJDGMHOKFJTMW-UHFFFAOYSA-N
MW130.15 g/mol
LogP0.03
Rot. Bonds3

About 2-carbamimidoylbutanoic acid

2-carbamimidoylbutanoic acid (PubChem CID 18473228) has the molecular formula C5H10N2O2 and a molecular weight of 130.15 g/mol. Its IUPAC name is 2-carbamimidoylbutanoic acid.

Molecular Properties

Compound Name2-carbamimidoylbutanoic acid
PubChem CID18473228
Molecular FormulaC5H10N2O2
Molecular Weight130.15 g/mol
Exact Mass130.07
IUPAC Name2-carbamimidoylbutanoic acid
SMILES[H]/N=C(\N)C(CC)C(=O)O
InChIInChI=1S/C5H10N2O2/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H3,6,7)(H,8,9)
InChIKeyIKJDGMHOKFJTMW-UHFFFAOYSA-N
XLogP0.03
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 2-carbamimidoylbutanoic acid?
The IUPAC name of 2-carbamimidoylbutanoic acid (CID 18473228) is 2-carbamimidoylbutanoic acid.
What is the SMILES notation for 2-carbamimidoylbutanoic acid?
The canonical SMILES for 2-carbamimidoylbutanoic acid is [H]/N=C(\N)C(CC)C(=O)O.
What is the InChIKey of 2-carbamimidoylbutanoic acid?
The InChIKey is IKJDGMHOKFJTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H3,6,7)(H,8,9).
What are the key properties of 2-carbamimidoylbutanoic acid?
2-carbamimidoylbutanoic acid has a molecular weight of 130.15 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoylbutanoic acid is sourced from PubChem (CID 18473228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).