3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid

C11H18N4O3 — CID 55156178

IUPAC3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(C)c1nncn1C
InChIInChI=1S/C11H18N4O3/c1-7(5-10(17)18)4-9(16)13-8(2)11-14-12-6-15(11)3/h6-8H,4-5H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyAWUQEHWFDGMFTK-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.49
Rot. Bonds6

About 3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid

3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 55156178) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
PubChem CID55156178
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(C)c1nncn1C
InChIInChI=1S/C11H18N4O3/c1-7(5-10(17)18)4-9(16)13-8(2)11-14-12-6-15(11)3/h6-8H,4-5H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyAWUQEHWFDGMFTK-UHFFFAOYSA-N
XLogP0.49
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-methyl-5-[[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]hexanoate
CID 132314226
3-Methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 55201525
(2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
CID 67356094
2-Amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
CID 67356098
(2S)-2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
CID 67358000
2-Amino-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
CID 67358003
2-amino-3-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 43706334
5-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
6-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
2-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54867814
5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54868275
2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868276

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid (CID 55156178) is 3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NC(C)c1nncn1C.
What is the InChIKey of 3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The InChIKey is AWUQEHWFDGMFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(5-10(17)18)4-9(16)13-8(2)11-14-12-6-15(11)3/h6-8H,4-5H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 55156178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).