3-amino-2,4-diiminobutanoic acid

C4H7N3O2 — CID 22352981

IUPAC3-amino-2,4-diiminobutanoic acid
SMILES[H]/N=C(\C(=O)O)C(N)/C=N/[H]
InChIInChI=1S/C4H7N3O2/c5-1-2(6)3(7)4(8)9/h1-2,5,7H,6H2,(H,8,9)/b5-1+,7-3-
InChIKeyRMVLRBNEDLQZBQ-ZFHWUWDOSA-N
MW129.12 g/mol
LogP-0.93
Rot. Bonds3

About 3-amino-2,4-diiminobutanoic acid

3-amino-2,4-diiminobutanoic acid (PubChem CID 22352981) has the molecular formula C4H7N3O2 and a molecular weight of 129.12 g/mol. Its IUPAC name is 3-amino-2,4-diiminobutanoic acid.

Molecular Properties

Compound Name3-amino-2,4-diiminobutanoic acid
PubChem CID22352981
Molecular FormulaC4H7N3O2
Molecular Weight129.12 g/mol
Exact Mass129.05
IUPAC Name3-amino-2,4-diiminobutanoic acid
SMILES[H]/N=C(\C(=O)O)C(N)/C=N/[H]
InChIInChI=1S/C4H7N3O2/c5-1-2(6)3(7)4(8)9/h1-2,5,7H,6H2,(H,8,9)/b5-1+,7-3-
InChIKeyRMVLRBNEDLQZBQ-ZFHWUWDOSA-N
XLogP-0.93
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-amino-2,4-diiminobutanoic acid?
The IUPAC name of 3-amino-2,4-diiminobutanoic acid (CID 22352981) is 3-amino-2,4-diiminobutanoic acid.
What is the SMILES notation for 3-amino-2,4-diiminobutanoic acid?
The canonical SMILES for 3-amino-2,4-diiminobutanoic acid is [H]/N=C(\C(=O)O)C(N)/C=N/[H].
What is the InChIKey of 3-amino-2,4-diiminobutanoic acid?
The InChIKey is RMVLRBNEDLQZBQ-ZFHWUWDOSA-N. The full InChI is InChI=1S/C4H7N3O2/c5-1-2(6)3(7)4(8)9/h1-2,5,7H,6H2,(H,8,9)/b5-1+,7-3-.
What are the key properties of 3-amino-2,4-diiminobutanoic acid?
3-amino-2,4-diiminobutanoic acid has a molecular weight of 129.12 g/mol, XLogP of -0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4-diiminobutanoic acid is sourced from PubChem (CID 22352981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).