2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid

C12H20N4O3 — CID 113374875

IUPAC2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid
SMILESCCC(CC)(CC(=O)NCCn1ccnn1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-3-12(4-2,11(18)19)9-10(17)13-5-7-16-8-6-14-15-16/h6,8H,3-5,7,9H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyMFDMXBCCXDPEFN-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.68
Rot. Bonds8

About 2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid

2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid (PubChem CID 113374875) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid
PubChem CID113374875
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid
SMILESCCC(CC)(CC(=O)NCCn1ccnn1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-3-12(4-2,11(18)19)9-10(17)13-5-7-16-8-6-14-15-16/h6,8H,3-5,7,9H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyMFDMXBCCXDPEFN-UHFFFAOYSA-N
XLogP0.68
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid
CID 61215314
N-[3-(ethylamino)propyl]-3-(triazol-1-yl)propanamide
CID 43601596
2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 115427037
2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
CID 113413133
2-(4-chlorophenyl)-N-[2-(triazol-1-yl)ethyl]acetamide
CID 126799160
2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 66173368
2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
CID 104759072
4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 107474623
(2R)-2-amino-4-methyl-N-[2-(triazol-1-yl)ethyl]pentanamide
CID 104903965
2-(2,2,6,6-tetramethylpiperidin-4-yl)-N-[2-(triazol-1-yl)ethyl]acetamide
CID 119059577
(2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid
CID 113413075
2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 104682582

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid (CID 113374875) is 2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid is CCC(CC)(CC(=O)NCCn1ccnn1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid?
The InChIKey is MFDMXBCCXDPEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-12(4-2,11(18)19)9-10(17)13-5-7-16-8-6-14-15-16/h6,8H,3-5,7,9H2,1-2H3,(H,13,17)(H,18,19).
What are the key properties of 2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid?
2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-[2-(triazol-1-yl)ethylamino]butanoic acid is sourced from PubChem (CID 113374875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).