[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

C22H24N4O4 — CID 8981110

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1nn(-c2ccc(C)cc2C)nc1C
InChIInChI=1S/C22H24N4O4/c1-13-10-11-18(14(2)12-13)26-24-15(3)20(25-26)22(28)30-16(4)21(27)23-17-8-6-7-9-19(17)29-5/h6-12,16H,1-5H3,(H,23,27)/t16-/m0/s1
InChIKeyBUUVUUIHSOMBRW-INIZCTEOSA-N
MW408.46 g/mol
LogP3.39
Rot. Bonds6

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 8981110) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID8981110
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1nn(-c2ccc(C)cc2C)nc1C
InChIInChI=1S/C22H24N4O4/c1-13-10-11-18(14(2)12-13)26-24-15(3)20(25-26)22(28)30-16(4)21(27)23-17-8-6-7-9-19(17)29-5/h6-12,16H,1-5H3,(H,23,27)/t16-/m0/s1
InChIKeyBUUVUUIHSOMBRW-INIZCTEOSA-N
XLogP3.39
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981088
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981056
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2087488
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 42058107
methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate
CID 43055005
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509014
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7478119
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966212
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000107
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 2627789
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 46630104
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886114

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (CID 8981110) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is COc1ccccc1NC(=O)[C@H](C)OC(=O)c1nn(-c2ccc(C)cc2C)nc1C.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is BUUVUUIHSOMBRW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13-10-11-18(14(2)12-13)26-24-15(3)20(25-26)22(28)30-16(4)21(27)23-17-8-6-7-9-19(17)29-5/h6-12,16H,1-5H3,(H,23,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 8981110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).