[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate

C18H18Cl2N2O3S — CID 7773229

IUPAC[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O3S/c1-11-3-5-13(6-4-11)9-26-10-16(23)25-12(2)18(24)22-17-15(20)7-14(19)8-21-17/h3-8,12H,9-10H2,1-2H3,(H,21,22,24)/t12-/m0/s1
InChIKeyLBWYIUMIZNSMJS-LBPRGKRZSA-N
MW413.33 g/mol
LogP4.50
Rot. Bonds7

About [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate (PubChem CID 7773229) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
PubChem CID7773229
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O3S/c1-11-3-5-13(6-4-11)9-26-10-16(23)25-12(2)18(24)22-17-15(20)7-14(19)8-21-17/h3-8,12H,9-10H2,1-2H3,(H,21,22,24)/t12-/m0/s1
InChIKeyLBWYIUMIZNSMJS-LBPRGKRZSA-N
XLogP4.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814475
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968846
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8527932
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773233
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265912
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-cyclohexylacetate
CID 4257149
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3550366
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 4876597
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773087
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957420
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 41152286

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate (CID 7773229) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate is Cc1ccc(CSCC(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1.
What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The InChIKey is LBWYIUMIZNSMJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-11-3-5-13(6-4-11)9-26-10-16(23)25-12(2)18(24)22-17-15(20)7-14(19)8-21-17/h3-8,12H,9-10H2,1-2H3,(H,21,22,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate has a molecular weight of 413.33 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 7773229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).