[2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C23H22N2O3S — CID 8520255

IUPAC[2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N[C@@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2O3S/c1-29-22-19(13-8-14-24-22)23(27)28-16-21(26)25-20(18-11-6-3-7-12-18)15-17-9-4-2-5-10-17/h2-14,20H,15-16H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyCFVAFBQTNVVRCR-FQEVSTJZSA-N
MW406.51 g/mol
LogP4.06
Rot. Bonds8

About [2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8520255) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is [2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8520255
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name[2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N[C@@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2O3S/c1-29-22-19(13-8-14-24-22)23(27)28-16-21(26)25-20(18-11-6-3-7-12-18)15-17-9-4-2-5-10-17/h2-14,20H,15-16H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyCFVAFBQTNVVRCR-FQEVSTJZSA-N
XLogP4.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,2-diphenylethylamino)-2-oxoethyl] 2-fluorobenzoate
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[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8003023
4-O-[2-(1,2-diphenylethylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55373772
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 18195043
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520239
[2-[[(1R)-1,2-diphenylethyl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 8566042
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
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[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9344004
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2404132
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 42978722
[2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8520255) is [2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)N[C@@H](Cc1ccccc1)c1ccccc1.
What is the InChIKey of [2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is CFVAFBQTNVVRCR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-29-22-19(13-8-14-24-22)23(27)28-16-21(26)25-20(18-11-6-3-7-12-18)15-17-9-4-2-5-10-17/h2-14,20H,15-16H2,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of [2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8520255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).