[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

C19H26N4O3 — CID 8902075

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1nn(-c2ccc(C)cc2C)nc1C
InChIInChI=1S/C19H26N4O3/c1-6-7-14(4)20-17(24)11-26-19(25)18-15(5)21-23(22-18)16-9-8-12(2)10-13(16)3/h8-10,14H,6-7,11H2,1-5H3,(H,20,24)/t14-/m1/s1
InChIKeyBGIZINAFJCQJNI-CQSZACIVSA-N
MW358.44 g/mol
LogP2.65
Rot. Bonds7

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 8902075) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID8902075
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1nn(-c2ccc(C)cc2C)nc1C
InChIInChI=1S/C19H26N4O3/c1-6-7-14(4)20-17(24)11-26-19(25)18-15(5)21-23(22-18)16-9-8-12(2)10-13(16)3/h8-10,14H,6-7,11H2,1-5H3,(H,20,24)/t14-/m1/s1
InChIKeyBGIZINAFJCQJNI-CQSZACIVSA-N
XLogP2.65
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8980921
(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981429
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981381
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8980991
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 9490626
ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate
CID 50873970
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717059
[2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509352
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992134
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519664
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981110
2-(2,4-dimethylphenyl)-N'-(2-hydroxybenzoyl)-5-methyltriazole-4-carbohydrazide
CID 27698207

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (CID 8902075) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is CCC[C@@H](C)NC(=O)COC(=O)c1nn(-c2ccc(C)cc2C)nc1C.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is BGIZINAFJCQJNI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-6-7-14(4)20-17(24)11-26-19(25)18-15(5)21-23(22-18)16-9-8-12(2)10-13(16)3/h8-10,14H,6-7,11H2,1-5H3,(H,20,24)/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 8902075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).