2-carbamimidoylbutanoic acid;hydrochloride

C5H11ClN2O2 — CID 141023900

IUPAC2-carbamimidoylbutanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)C(CC)C(=O)O
InChIInChI=1S/C5H10N2O2.ClH/c1-2-3(4(6)7)5(8)9;/h3H,2H2,1H3,(H3,6,7)(H,8,9);1H
InChIKeyMVRMZOBSIUJOAQ-UHFFFAOYSA-N
MW166.61 g/mol
LogP0.45
Rot. Bonds3

About 2-carbamimidoylbutanoic acid;hydrochloride

2-carbamimidoylbutanoic acid;hydrochloride (PubChem CID 141023900) has the molecular formula C5H11ClN2O2 and a molecular weight of 166.61 g/mol. Its IUPAC name is 2-carbamimidoylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-carbamimidoylbutanoic acid;hydrochloride
PubChem CID141023900
Molecular FormulaC5H11ClN2O2
Molecular Weight166.61 g/mol
Exact Mass166.05
IUPAC Name2-carbamimidoylbutanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)C(CC)C(=O)O
InChIInChI=1S/C5H10N2O2.ClH/c1-2-3(4(6)7)5(8)9;/h3H,2H2,1H3,(H3,6,7)(H,8,9);1H
InChIKeyMVRMZOBSIUJOAQ-UHFFFAOYSA-N
XLogP0.45
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 50.45
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;hydrochloride?
The IUPAC name of 2-carbamimidoylbutanoic acid;hydrochloride (CID 141023900) is 2-carbamimidoylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-carbamimidoylbutanoic acid;hydrochloride?
The canonical SMILES for 2-carbamimidoylbutanoic acid;hydrochloride is Cl.[H]/N=C(\N)C(CC)C(=O)O.
What is the InChIKey of 2-carbamimidoylbutanoic acid;hydrochloride?
The InChIKey is MVRMZOBSIUJOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2.ClH/c1-2-3(4(6)7)5(8)9;/h3H,2H2,1H3,(H3,6,7)(H,8,9);1H.
What are the key properties of 2-carbamimidoylbutanoic acid;hydrochloride?
2-carbamimidoylbutanoic acid;hydrochloride has a molecular weight of 166.61 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoylbutanoic acid;hydrochloride is sourced from PubChem (CID 141023900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).