2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid

C12H20N4O3 — CID 64512953

IUPAC2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(C)Cc1ncn[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-8(2)12(3,11(18)19)5-10(17)16(4)6-9-13-7-14-15-9/h7-8H,5-6H2,1-4H3,(H,18,19)(H,13,14,15)
InChIKeyCBLHWEDPUYMKCR-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.90
Rot. Bonds6

About 2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 64512953) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID64512953
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(C)Cc1ncn[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-8(2)12(3,11(18)19)5-10(17)16(4)6-9-13-7-14-15-9/h7-8H,5-6H2,1-4H3,(H,18,19)(H,13,14,15)
InChIKeyCBLHWEDPUYMKCR-UHFFFAOYSA-N
XLogP0.90
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-3-propan-2-yl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione
CID 54880426
3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione
CID 54880575
1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclopentane-1-carboxylic acid
CID 54885875
2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid
CID 54885922
1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexane-1-carboxylic acid
CID 54885923
2-[[(1H-1,2,4-Triazol-5-ylmethyl)amino]carbonyl]cyclohexanecarboxylic acid
CID 54886022
2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid
CID 54886068
2-Methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 54895552
2,2-Diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid
CID 54895554
4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
CID 55245398
3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 55245399
2-Methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60941606

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid (CID 64512953) is 2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N(C)Cc1ncn[nH]1)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is CBLHWEDPUYMKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(2)12(3,11(18)19)5-10(17)16(4)6-9-13-7-14-15-9/h7-8H,5-6H2,1-4H3,(H,18,19)(H,13,14,15).
What are the key properties of 2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 64512953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).