3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid

C9H14N2O2 — CID 144666921

IUPAC3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid
SMILESC/N=C/C(C(=O)O)=C(N)CC1CC1
InChIInChI=1S/C9H14N2O2/c1-11-5-7(9(12)13)8(10)4-6-2-3-6/h5-6H,2-4,10H2,1H3,(H,12,13)/b8-7?,11-5+
InChIKeyGTFGUAMWVZGARL-NQOZUWHZSA-N
MW182.22 g/mol
LogP0.78
Rot. Bonds4

About 3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid

3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid (PubChem CID 144666921) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid.

Molecular Properties

Compound Name3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid
PubChem CID144666921
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid
SMILESC/N=C/C(C(=O)O)=C(N)CC1CC1
InChIInChI=1S/C9H14N2O2/c1-11-5-7(9(12)13)8(10)4-6-2-3-6/h5-6H,2-4,10H2,1H3,(H,12,13)/b8-7?,11-5+
InChIKeyGTFGUAMWVZGARL-NQOZUWHZSA-N
XLogP0.78
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid?
The IUPAC name of 3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid (CID 144666921) is 3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid.
What is the SMILES notation for 3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid?
The canonical SMILES for 3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid is C/N=C/C(C(=O)O)=C(N)CC1CC1.
What is the InChIKey of 3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid?
The InChIKey is GTFGUAMWVZGARL-NQOZUWHZSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-11-5-7(9(12)13)8(10)4-6-2-3-6/h5-6H,2-4,10H2,1H3,(H,12,13)/b8-7?,11-5+.
What are the key properties of 3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid?
3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid has a molecular weight of 182.22 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid is sourced from PubChem (CID 144666921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).