3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid

C8H14N2O2 — CID 144666205

IUPAC3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid
SMILESC/N=C/C(C(=O)O)=C(N)C(C)C
InChIInChI=1S/C8H14N2O2/c1-5(2)7(9)6(4-10-3)8(11)12/h4-5H,9H2,1-3H3,(H,11,12)/b7-6?,10-4+
InChIKeyXHEQAENSVMMKAF-ZTOCNHRSSA-N
MW170.21 g/mol
LogP0.64
Rot. Bonds3

About 3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid

3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid (PubChem CID 144666205) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid.

Molecular Properties

Compound Name3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid
PubChem CID144666205
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid
SMILESC/N=C/C(C(=O)O)=C(N)C(C)C
InChIInChI=1S/C8H14N2O2/c1-5(2)7(9)6(4-10-3)8(11)12/h4-5H,9H2,1-3H3,(H,11,12)/b7-6?,10-4+
InChIKeyXHEQAENSVMMKAF-ZTOCNHRSSA-N
XLogP0.64
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.64
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'}

Analyze 3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid?
The IUPAC name of 3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid (CID 144666205) is 3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid.
What is the SMILES notation for 3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid?
The canonical SMILES for 3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid is C/N=C/C(C(=O)O)=C(N)C(C)C.
What is the InChIKey of 3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid?
The InChIKey is XHEQAENSVMMKAF-ZTOCNHRSSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-5(2)7(9)6(4-10-3)8(11)12/h4-5H,9H2,1-3H3,(H,11,12)/b7-6?,10-4+.
What are the key properties of 3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid?
3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid has a molecular weight of 170.21 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid is sourced from PubChem (CID 144666205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).