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

C7H12N2O2 — CID 144666717

IUPAC3-amino-2-(methyliminomethyl)pent-2-enoic acid
SMILESCCC(N)=C(/C=N/C)C(=O)O
InChIInChI=1S/C7H12N2O2/c1-3-6(8)5(4-9-2)7(10)11/h4H,3,8H2,1-2H3,(H,10,11)/b6-5?,9-4+
InChIKeySUBHFPJWTFUJKF-WDQBVCECSA-N
MW156.19 g/mol
LogP0.39
Rot. Bonds3

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

3-amino-2-(methyliminomethyl)pent-2-enoic acid (PubChem CID 144666717) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 3-amino-2-(methyliminomethyl)pent-2-enoic acid.

Molecular Properties

Compound Name3-amino-2-(methyliminomethyl)pent-2-enoic acid
PubChem CID144666717
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Name3-amino-2-(methyliminomethyl)pent-2-enoic acid
SMILESCCC(N)=C(/C=N/C)C(=O)O
InChIInChI=1S/C7H12N2O2/c1-3-6(8)5(4-9-2)7(10)11/h4H,3,8H2,1-2H3,(H,10,11)/b6-5?,9-4+
InChIKeySUBHFPJWTFUJKF-WDQBVCECSA-N
XLogP0.39
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 50.39
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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Related Compounds

(E)-3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid
CID 145539275
(E)-3-amino-2-(ethyliminomethyl)-4,4,4-trifluorobut-2-enoic acid
CID 155718638
3-Amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid
CID 162600394
(E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid
CID 170592627
6-ethyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 10749609
2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylic acid
CID 82407985
(Z)-5-imino-3-methanimidoyl-2-methylpent-2-enoic acid
CID 123346126
(E)-3-amino-2-methanimidoylbut-2-enoic acid
CID 142010241
3-Amino-4-methyl-2-(methyliminomethyl)pent-2-enoic acid
CID 144666205
3-Amino-4-cyclopropyl-2-(methyliminomethyl)but-2-enoic acid
CID 144666921
3-Amino-2-(methyliminomethyl)but-2-enoic acid
CID 147048354
(3-Carboxy-4-iminobut-2-en-2-yl)-methylazanium
CID 153124998

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(methyliminomethyl)pent-2-enoic acid?
The IUPAC name of 3-amino-2-(methyliminomethyl)pent-2-enoic acid (CID 144666717) is 3-amino-2-(methyliminomethyl)pent-2-enoic acid.
What is the SMILES notation for 3-amino-2-(methyliminomethyl)pent-2-enoic acid?
The canonical SMILES for 3-amino-2-(methyliminomethyl)pent-2-enoic acid is CCC(N)=C(/C=N/C)C(=O)O.
What is the InChIKey of 3-amino-2-(methyliminomethyl)pent-2-enoic acid?
The InChIKey is SUBHFPJWTFUJKF-WDQBVCECSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-3-6(8)5(4-9-2)7(10)11/h4H,3,8H2,1-2H3,(H,10,11)/b6-5?,9-4+.
What are the key properties of 3-amino-2-(methyliminomethyl)pent-2-enoic acid?
3-amino-2-(methyliminomethyl)pent-2-enoic acid has a molecular weight of 156.19 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(methyliminomethyl)pent-2-enoic acid is sourced from PubChem (CID 144666717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).