[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

C22H24Cl2N2O5S — CID 16543403

IUPAC[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2N2O5S/c1-13(20(27)25-17-6-4-5-7-19(17)30-2)31-22(29)18(10-11-32-3)26-21(28)15-9-8-14(23)12-16(15)24/h4-9,12-13,18H,10-11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyPUYSZSKXXPXKMN-UHFFFAOYSA-N
MW499.42 g/mol
LogP4.42
Rot. Bonds10

About [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 16543403) has the molecular formula C22H24Cl2N2O5S and a molecular weight of 499.42 g/mol. Its IUPAC name is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID16543403
Molecular FormulaC22H24Cl2N2O5S
Molecular Weight499.42 g/mol
Exact Mass498.08
IUPAC Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2N2O5S/c1-13(20(27)25-17-6-4-5-7-19(17)30-2)31-22(29)18(10-11-32-3)26-21(28)15-9-8-14(23)12-16(15)24/h4-9,12-13,18H,10-11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyPUYSZSKXXPXKMN-UHFFFAOYSA-N
XLogP4.42
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324537
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 2628202
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420283
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579696
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 24980200
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420256
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55494786
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862498
2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55948560
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982690
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982678

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 16543403) is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is COc1ccccc1NC(=O)C(C)OC(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is PUYSZSKXXPXKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5S/c1-13(20(27)25-17-6-4-5-7-19(17)30-2)31-22(29)18(10-11-32-3)26-21(28)15-9-8-14(23)12-16(15)24/h4-9,12-13,18H,10-11H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 499.42 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 16543403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).