3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid

C7H13N3O2 — CID 123575070

IUPAC3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid
SMILES[H]/N=C1\N(C)CCN1CCC(=O)O
InChIInChI=1S/C7H13N3O2/c1-9-4-5-10(7(9)8)3-2-6(11)12/h8H,2-5H2,1H3,(H,11,12)/b8-7+
InChIKeyKAJUOAXAAKGWCO-BQYQJAHWSA-N
MW171.20 g/mol
LogP-0.36
Rot. Bonds3

About 3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid

3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid (PubChem CID 123575070) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid
PubChem CID123575070
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid
SMILES[H]/N=C1\N(C)CCN1CCC(=O)O
InChIInChI=1S/C7H13N3O2/c1-9-4-5-10(7(9)8)3-2-6(11)12/h8H,2-5H2,1H3,(H,11,12)/b8-7+
InChIKeyKAJUOAXAAKGWCO-BQYQJAHWSA-N
XLogP-0.36
TPSA67.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid?
The IUPAC name of 3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid (CID 123575070) is 3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid?
The canonical SMILES for 3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid is [H]/N=C1\N(C)CCN1CCC(=O)O.
What is the InChIKey of 3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid?
The InChIKey is KAJUOAXAAKGWCO-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-9-4-5-10(7(9)8)3-2-6(11)12/h8H,2-5H2,1H3,(H,11,12)/b8-7+.
What are the key properties of 3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid?
3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid has a molecular weight of 171.20 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imino-3-methylimidazolidin-1-yl)propanoic acid is sourced from PubChem (CID 123575070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).