2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid

C12H20N6O3 — CID 116735191

IUPAC2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESCN1CCN(C(=O)Cn2cc(CC(N)C(=O)O)nn2)CC1
InChIInChI=1S/C12H20N6O3/c1-16-2-4-17(5-3-16)11(19)8-18-7-9(14-15-18)6-10(13)12(20)21/h7,10H,2-6,8,13H2,1H3,(H,20,21)
InChIKeyOQWAZKGESBTEHF-UHFFFAOYSA-N
MW296.33 g/mol
LogP-1.99
Rot. Bonds5

About 2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid (PubChem CID 116735191) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
PubChem CID116735191
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESCN1CCN(C(=O)Cn2cc(CC(N)C(=O)O)nn2)CC1
InChIInChI=1S/C12H20N6O3/c1-16-2-4-17(5-3-16)11(19)8-18-7-9(14-15-18)6-10(13)12(20)21/h7,10H,2-6,8,13H2,1H3,(H,20,21)
InChIKeyOQWAZKGESBTEHF-UHFFFAOYSA-N
XLogP-1.99
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 106221300
2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735110
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
CID 116734904
2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid
CID 116735211
(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
CID 46944244
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735023
2-amino-3-[1-[3-(dimethylamino)propyl]triazol-4-yl]propanoic acid
CID 114526544
2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
CID 116735117
2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116734900

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid (CID 116735191) is 2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid is CN1CCN(C(=O)Cn2cc(CC(N)C(=O)O)nn2)CC1.
What is the InChIKey of 2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid?
The InChIKey is OQWAZKGESBTEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-16-2-4-17(5-3-16)11(19)8-18-7-9(14-15-18)6-10(13)12(20)21/h7,10H,2-6,8,13H2,1H3,(H,20,21).
What are the key properties of 2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of -1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).