[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate

C20H21N3O3S — CID 7175268

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)nc2ccccc12
InChIInChI=1S/C20H21N3O3S/c1-13-9-18(22-16-6-4-3-5-15(13)16)27-11-19(25)26-10-17(24)23-20(2,12-21)14-7-8-14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyVKNSQRGQDIJURB-FQEVSTJZSA-N
MW383.47 g/mol
LogP2.99
Rot. Bonds7

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate (PubChem CID 7175268) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
PubChem CID7175268
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)nc2ccccc12
InChIInChI=1S/C20H21N3O3S/c1-13-9-18(22-16-6-4-3-5-15(13)16)27-11-19(25)26-10-17(24)23-20(2,12-21)14-7-8-14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyVKNSQRGQDIJURB-FQEVSTJZSA-N
XLogP2.99
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352649
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354781
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175271
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847118
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 11888462
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839895
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175294
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175331
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654646
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654647
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175203
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate (CID 7175268) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)nc2ccccc12.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The InChIKey is VKNSQRGQDIJURB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-9-18(22-16-6-4-3-5-15(13)16)27-11-19(25)26-10-17(24)23-20(2,12-21)14-7-8-14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,23,24)/t20-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate has a molecular weight of 383.47 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 7175268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).