[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate

C21H21N3O4S — CID 7684285

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1cccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C21H21N3O4S/c1-14-6-5-8-17(10-14)23-19(25)12-29-13-20(26)28-15(2)21(27)24-18-9-4-3-7-16(18)11-22/h3-10,15H,12-13H2,1-2H3,(H,23,25)(H,24,27)/t15-/m1/s1
InChIKeyIUDQSSDTPZHQGN-OAHLLOKOSA-N
MW411.48 g/mol
LogP3.11
Rot. Bonds8

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7684285) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7684285
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1cccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C21H21N3O4S/c1-14-6-5-8-17(10-14)23-19(25)12-29-13-20(26)28-15(2)21(27)24-18-9-4-3-7-16(18)11-22/h3-10,15H,12-13H2,1-2H3,(H,23,25)(H,24,27)/t15-/m1/s1
InChIKeyIUDQSSDTPZHQGN-OAHLLOKOSA-N
XLogP3.11
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684327
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773290
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684289
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 8576420
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275716
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
N-(2-cyanophenyl)-2-(3-methylphenoxy)propanamide
CID 2989906
N-(3-methylphenyl)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanylacetamide
CID 7731424
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911911
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42973205
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924441

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate (CID 7684285) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate is Cc1cccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is IUDQSSDTPZHQGN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14-6-5-8-17(10-14)23-19(25)12-29-13-20(26)28-15(2)21(27)24-18-9-4-3-7-16(18)11-22/h3-10,15H,12-13H2,1-2H3,(H,23,25)(H,24,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 411.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7684285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).