2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid

C12H19N5O4 — CID 65301649

IUPAC2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCn1cnnc1CCNC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H19N5O4/c1-12(2,10(19)20)6-9(18)15-11(21)13-5-4-8-16-14-7-17(8)3/h7H,4-6H2,1-3H3,(H,19,20)(H2,13,15,18,21)
InChIKeyKKMDUWWBTVKIHT-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.32
Rot. Bonds6

About 2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid

2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 65301649) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
PubChem CID65301649
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCn1cnnc1CCNC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H19N5O4/c1-12(2,10(19)20)6-9(18)15-11(21)13-5-4-8-16-14-7-17(8)3/h7H,4-6H2,1-3H3,(H,19,20)(H2,13,15,18,21)
InChIKeyKKMDUWWBTVKIHT-UHFFFAOYSA-N
XLogP-0.32
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid (CID 65301649) is 2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid is Cn1cnnc1CCNC(=O)NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is KKMDUWWBTVKIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-12(2,10(19)20)6-9(18)15-11(21)13-5-4-8-16-14-7-17(8)3/h7H,4-6H2,1-3H3,(H,19,20)(H2,13,15,18,21).
What are the key properties of 2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 65301649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).