[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate

C19H17ClN2O3S — CID 7821073

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H17ClN2O3S/c1-12(18(23)22-17-6-4-3-5-14(17)11-21)25-19(24)13(2)26-16-9-7-15(20)8-10-16/h3-10,12-13H,1-2H3,(H,22,23)/t12-,13+/m1/s1
InChIKeyDANRCDWHIJCZJE-OLZOCXBDSA-N
MW388.88 g/mol
LogP4.26
Rot. Bonds6

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7821073) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7821073
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H17ClN2O3S/c1-12(18(23)22-17-6-4-3-5-14(17)11-21)25-19(24)13(2)26-16-9-7-15(20)8-10-16/h3-10,12-13H,1-2H3,(H,22,23)/t12-,13+/m1/s1
InChIKeyDANRCDWHIJCZJE-OLZOCXBDSA-N
XLogP4.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate 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

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821236
(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862555
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 7806467
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608185
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 7806551
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
N-(2-aminophenyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 43105108
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
(2S)-N-(2-cyanophenyl)-2-(2,5-dichlorophenoxy)propanamide
CID 7613626
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597444
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate (CID 7821073) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate is C[C@H](Sc1ccc(Cl)cc1)C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is DANRCDWHIJCZJE-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-12(18(23)22-17-6-4-3-5-14(17)11-21)25-19(24)13(2)26-16-9-7-15(20)8-10-16/h3-10,12-13H,1-2H3,(H,22,23)/t12-,13+/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 388.88 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7821073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).