[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate

C21H22N2O5S — CID 24526075

IUPAC[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCSc1ccc(C(=O)COC(=O)CNC(=O)c2cccc(C)c2)cc1NC(C)=O
InChIInChI=1S/C21H22N2O5S/c1-13-5-4-6-16(9-13)21(27)22-11-20(26)28-12-18(25)15-7-8-19(29-3)17(10-15)23-14(2)24/h4-10H,11-12H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyVCUXPPLGXOPAFE-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.83
Rot. Bonds8

About [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate

[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 24526075) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
PubChem CID24526075
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCSc1ccc(C(=O)COC(=O)CNC(=O)c2cccc(C)c2)cc1NC(C)=O
InChIInChI=1S/C21H22N2O5S/c1-13-5-4-6-16(9-13)21(27)22-11-20(26)28-12-18(25)15-7-8-19(29-3)17(10-15)23-14(2)24/h4-10H,11-12H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyVCUXPPLGXOPAFE-UHFFFAOYSA-N
XLogP2.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 27354846
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9364103
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 27348164
[2-[2-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24980263
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363764
methyl 4-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]benzoate
CID 9364094
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 40676131
2-hydroxyethyl 2-[(3-methylbenzoyl)amino]acetate
CID 70795612
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9364162
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363856
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 16536890
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 24526996

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate (CID 24526075) is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate is CSc1ccc(C(=O)COC(=O)CNC(=O)c2cccc(C)c2)cc1NC(C)=O.
What is the InChIKey of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is VCUXPPLGXOPAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-13-5-4-6-16(9-13)21(27)22-11-20(26)28-12-18(25)15-7-8-19(29-3)17(10-15)23-14(2)24/h4-10H,11-12H2,1-3H3,(H,22,27)(H,23,24).
What are the key properties of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 414.48 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 24526075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).