2-(2-amino-2-iminoethyl)butanedioic acid

C6H10N2O4 — CID 58895649

IUPAC2-(2-amino-2-iminoethyl)butanedioic acid
SMILES[H]/N=C(\N)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H10N2O4/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H3,7,8)(H,9,10)(H,11,12)
InChIKeyJQCNKIDYVZDXPJ-UHFFFAOYSA-N
MW174.16 g/mol
LogP-0.51
Rot. Bonds5

About 2-(2-amino-2-iminoethyl)butanedioic acid

2-(2-amino-2-iminoethyl)butanedioic acid (PubChem CID 58895649) has the molecular formula C6H10N2O4 and a molecular weight of 174.16 g/mol. Its IUPAC name is 2-(2-amino-2-iminoethyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-amino-2-iminoethyl)butanedioic acid
PubChem CID58895649
Molecular FormulaC6H10N2O4
Molecular Weight174.16 g/mol
Exact Mass174.06
IUPAC Name2-(2-amino-2-iminoethyl)butanedioic acid
SMILES[H]/N=C(\N)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H10N2O4/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H3,7,8)(H,9,10)(H,11,12)
InChIKeyJQCNKIDYVZDXPJ-UHFFFAOYSA-N
XLogP-0.51
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
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 2-(2-amino-2-iminoethyl)butanedioic acid?
The IUPAC name of 2-(2-amino-2-iminoethyl)butanedioic acid (CID 58895649) is 2-(2-amino-2-iminoethyl)butanedioic acid.
What is the SMILES notation for 2-(2-amino-2-iminoethyl)butanedioic acid?
The canonical SMILES for 2-(2-amino-2-iminoethyl)butanedioic acid is [H]/N=C(\N)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-amino-2-iminoethyl)butanedioic acid?
The InChIKey is JQCNKIDYVZDXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H3,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-(2-amino-2-iminoethyl)butanedioic acid?
2-(2-amino-2-iminoethyl)butanedioic acid has a molecular weight of 174.16 g/mol, XLogP of -0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-iminoethyl)butanedioic acid is sourced from PubChem (CID 58895649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).