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

C12H20N4O3 — CID 62933200

IUPAC3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)CC(C)(C)CC(=O)O)c1nncn1C
InChIInChI=1S/C12H20N4O3/c1-8(11-15-13-7-16(11)4)14-9(17)5-12(2,3)6-10(18)19/h7-8H,5-6H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyNSOYAMCIAJWDCV-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.88
Rot. Bonds6

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

3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 62933200) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
PubChem CID62933200
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)CC(C)(C)CC(=O)O)c1nncn1C
InChIInChI=1S/C12H20N4O3/c1-8(11-15-13-7-16(11)4)14-9(17)5-12(2,3)6-10(18)19/h7-8H,5-6H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyNSOYAMCIAJWDCV-UHFFFAOYSA-N
XLogP0.88
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 62119598
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 60837807
2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid
CID 82821196
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
2-[[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62117206
3-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutanamide
CID 122146140
2-(ethylamino)-2-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 62833078
2,2,2-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63374666
5-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexanamide
CID 82847987

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid (CID 62933200) is 3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid is CC(NC(=O)CC(C)(C)CC(=O)O)c1nncn1C.
What is the InChIKey of 3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The InChIKey is NSOYAMCIAJWDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(11-15-13-7-16(11)4)14-9(17)5-12(2,3)6-10(18)19/h7-8H,5-6H2,1-4H3,(H,14,17)(H,18,19).
What are the key properties of 3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 62933200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).