[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate

C19H23ClN4O5 — CID 9490626

IUPAC[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)c1nn(-c2cccc(Cl)c2)nc1C)C(=O)OC
InChIInChI=1S/C19H23ClN4O5/c1-5-11(2)16(18(26)28-4)21-15(25)10-29-19(27)17-12(3)22-24(23-17)14-8-6-7-13(20)9-14/h6-9,11,16H,5,10H2,1-4H3,(H,21,25)/t11-,16-/m0/s1
InChIKeyZKABCPPAPQGXEP-ZBEGNZNMSA-N
MW422.87 g/mol
LogP2.09
Rot. Bonds8

About [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate

[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 9490626) has the molecular formula C19H23ClN4O5 and a molecular weight of 422.87 g/mol. Its IUPAC name is [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID9490626
Molecular FormulaC19H23ClN4O5
Molecular Weight422.87 g/mol
Exact Mass422.14
IUPAC Name[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)c1nn(-c2cccc(Cl)c2)nc1C)C(=O)OC
InChIInChI=1S/C19H23ClN4O5/c1-5-11(2)16(18(26)28-4)21-15(25)10-29-19(27)17-12(3)22-24(23-17)14-8-6-7-13(20)9-14/h6-9,11,16H,5,10H2,1-4H3,(H,21,25)/t11-,16-/m0/s1
InChIKeyZKABCPPAPQGXEP-ZBEGNZNMSA-N
XLogP2.09
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 18201042
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 18201939
[2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 9490621
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 18202404
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 18200968
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8980921
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286249
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 9018193
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8902075
methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate
CID 18202749
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 8569441
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015630

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate (CID 9490626) is [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate is CC[C@H](C)[C@H](NC(=O)COC(=O)c1nn(-c2cccc(Cl)c2)nc1C)C(=O)OC.
What is the InChIKey of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is ZKABCPPAPQGXEP-ZBEGNZNMSA-N. The full InChI is InChI=1S/C19H23ClN4O5/c1-5-11(2)16(18(26)28-4)21-15(25)10-29-19(27)17-12(3)22-24(23-17)14-8-6-7-13(20)9-14/h6-9,11,16H,5,10H2,1-4H3,(H,21,25)/t11-,16-/m0/s1.
What are the key properties of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 422.87 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 9490626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).