(3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C20H19ClN2O3S — CID 7906553

IUPAC(3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cccc(C#N)c1
InChIInChI=1S/C20H19ClN2O3S/c1-27-10-9-18(23-19(24)16-5-7-17(21)8-6-16)20(25)26-13-15-4-2-3-14(11-15)12-22/h2-8,11,18H,9-10,13H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyHAPOUEIRFOYRIB-GOSISDBHSA-N
MW402.90 g/mol
LogP3.81
Rot. Bonds8

About (3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

(3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7906553) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is (3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7906553
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name(3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cccc(C#N)c1
InChIInChI=1S/C20H19ClN2O3S/c1-27-10-9-18(23-19(24)16-5-7-17(21)8-6-16)20(25)26-13-15-4-2-3-14(11-15)12-22/h2-8,11,18H,9-10,13H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyHAPOUEIRFOYRIB-GOSISDBHSA-N
XLogP3.81
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906612
(5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55475176
[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3543460
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
[3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324424
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8940677
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191215
[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939776

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 7906553) is (3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cccc(C#N)c1.
What is the InChIKey of (3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is HAPOUEIRFOYRIB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-27-10-9-18(23-19(24)16-5-7-17(21)8-6-16)20(25)26-13-15-4-2-3-14(11-15)12-22/h2-8,11,18H,9-10,13H2,1H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
(3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 402.90 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7906553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).