3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid

C13H22N4O3 — CID 82202785

IUPAC3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid
SMILESCCCCN(C)C(=O)Cn1nnc(CCC(=O)O)c1C
InChIInChI=1S/C13H22N4O3/c1-4-5-8-16(3)12(18)9-17-10(2)11(14-15-17)6-7-13(19)20/h4-9H2,1-3H3,(H,19,20)
InChIKeyIXDCRKRUAPMILW-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.86
Rot. Bonds8

About 3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid

3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid (PubChem CID 82202785) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid
PubChem CID82202785
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid
SMILESCCCCN(C)C(=O)Cn1nnc(CCC(=O)O)c1C
InChIInChI=1S/C13H22N4O3/c1-4-5-8-16(3)12(18)9-17-10(2)11(14-15-17)6-7-13(19)20/h4-9H2,1-3H3,(H,19,20)
InChIKeyIXDCRKRUAPMILW-UHFFFAOYSA-N
XLogP0.86
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid (CID 82202785) is 3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid is CCCCN(C)C(=O)Cn1nnc(CCC(=O)O)c1C.
What is the InChIKey of 3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid?
The InChIKey is IXDCRKRUAPMILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-5-8-16(3)12(18)9-17-10(2)11(14-15-17)6-7-13(19)20/h4-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid?
3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid is sourced from PubChem (CID 82202785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).