(2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate

C12H15N3O3 — CID 7592760

IUPAC(2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate
SMILESC=CC[NH2+][C@@H](CC(=O)Nc1cccnc1)C(=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-2-5-14-10(12(17)18)7-11(16)15-9-4-3-6-13-8-9/h2-4,6,8,10,14H,1,5,7H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyBWJDKSOYBJVIKS-JTQLQIEISA-N
MW249.27 g/mol
LogP-1.72
Rot. Bonds7

About (2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate

(2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate (PubChem CID 7592760) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate.

Molecular Properties

Compound Name(2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate
PubChem CID7592760
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate
SMILESC=CC[NH2+][C@@H](CC(=O)Nc1cccnc1)C(=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-2-5-14-10(12(17)18)7-11(16)15-9-4-3-6-13-8-9/h2-4,6,8,10,14H,1,5,7H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyBWJDKSOYBJVIKS-JTQLQIEISA-N
XLogP-1.72
TPSA98.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate with MolForge

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Related Compounds

3-methyl-N-pyridin-3-ylpentanamide
CID 142960765
(3R)-3-methyl-5-oxo-5-(pyridin-3-ylamino)pentanoic acid
CID 7316708
4-amino-3-methyl-N-pyridin-3-ylbutanamide
CID 81070233
2-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenyl]-N-pyridin-3-ylacetamide
CID 177434462
(2S)-4-oxo-2-phenyl-4-(pyridin-3-ylamino)butanoic acid
CID 851940
(5Z)-5-methyl-6-(pyridin-3-ylamino)hepta-1,5-dien-4-one
CID 143955611
3-methyl-N-pyridin-3-ylpentanamide;molecular hydrogen
CID 166133137
2-(dimethylamino)-4-oxo-4-(pyridin-3-ylamino)butanoic acid
CID 44993995
2-(2-fluorophenyl)-N-pyridin-3-ylacetamide
CID 4195275
4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid
CID 6852100
2-cyclopropyl-N-pyridin-3-ylacetamide
CID 131129634
3-(2-methylhydrazinyl)-3-oxo-N-pyridin-3-ylpropanamide
CID 129281433

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate?
The IUPAC name of (2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate (CID 7592760) is (2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate.
What is the SMILES notation for (2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate?
The canonical SMILES for (2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate is C=CC[NH2+][C@@H](CC(=O)Nc1cccnc1)C(=O)[O-].
What is the InChIKey of (2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate?
The InChIKey is BWJDKSOYBJVIKS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-5-14-10(12(17)18)7-11(16)15-9-4-3-6-13-8-9/h2-4,6,8,10,14H,1,5,7H2,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate?
(2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate has a molecular weight of 249.27 g/mol, XLogP of -1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2-(prop-2-enylazaniumyl)-4-(pyridin-3-ylamino)butanoate is sourced from PubChem (CID 7592760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).