[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate

C20H22ClNO4S — CID 7773233

IUPAC[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C20H22ClNO4S/c1-13-4-6-15(7-5-13)11-27-12-19(23)26-14(2)20(24)22-17-10-16(21)8-9-18(17)25-3/h4-10,14H,11-12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeySJCVLUWNUOMJHA-AWEZNQCLSA-N
MW407.92 g/mol
LogP4.46
Rot. Bonds8

About [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate (PubChem CID 7773233) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
PubChem CID7773233
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C20H22ClNO4S/c1-13-4-6-15(7-5-13)11-27-12-19(23)26-14(2)20(24)22-17-10-16(21)8-9-18(17)25-3/h4-10,14H,11-12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeySJCVLUWNUOMJHA-AWEZNQCLSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352846
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylbenzoyl)amino]acetate
CID 42968661
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate
CID 8979493
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147758
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42969391
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212587
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42982322
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950775
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535807
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate (CID 7773233) is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate is COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)CSCc1ccc(C)cc1.
What is the InChIKey of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The InChIKey is SJCVLUWNUOMJHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-13-4-6-15(7-5-13)11-27-12-19(23)26-14(2)20(24)22-17-10-16(21)8-9-18(17)25-3/h4-10,14H,11-12H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate has a molecular weight of 407.92 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 7773233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).