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

C13H21N5O3 — CID 116735110

IUPAC2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESCC1CCCCN1C(=O)Cn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C13H21N5O3/c1-9-4-2-3-5-18(9)12(19)8-17-7-10(15-16-17)6-11(14)13(20)21/h7,9,11H,2-6,8,14H2,1H3,(H,20,21)
InChIKeyLSLRAKXCLCPRAJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.37
Rot. Bonds5

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

2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid (PubChem CID 116735110) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
PubChem CID116735110
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESCC1CCCCN1C(=O)Cn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C13H21N5O3/c1-9-4-2-3-5-18(9)12(19)8-17-7-10(15-16-17)6-11(14)13(20)21/h7,9,11H,2-6,8,14H2,1H3,(H,20,21)
InChIKeyLSLRAKXCLCPRAJ-UHFFFAOYSA-N
XLogP-0.37
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methylpiperidin-1-yl)-2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]ethanone
CID 66192287
2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735191
2-[4-(aminomethyl)triazol-1-yl]-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
CID 115460124
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-6-methylpiperidine-3-carboxamide
CID 115459404
2-[4-(aminomethyl)triazol-1-yl]-1-(2-cyclopentylpyrrolidin-1-yl)ethanone
CID 115459724
2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid
CID 116735211
2-[4-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113314016
2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735124
2-amino-3-(1-cyclohexyltriazol-4-yl)propanoic acid
CID 116735154
2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
CID 116734904
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735023
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid (CID 116735110) is 2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid is CC1CCCCN1C(=O)Cn1cc(CC(N)C(=O)O)nn1.
What is the InChIKey of 2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid?
The InChIKey is LSLRAKXCLCPRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-9-4-2-3-5-18(9)12(19)8-17-7-10(15-16-17)6-11(14)13(20)21/h7,9,11H,2-6,8,14H2,1H3,(H,20,21).
What are the key properties of 2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).