[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate

C21H24N2O4S — CID 7352517

IUPAC[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H24N2O4S/c1-13-5-10-19(11-14(13)2)28-12-20(25)27-15(3)21(26)23-18-8-6-17(7-9-18)22-16(4)24/h5-11,15H,12H2,1-4H3,(H,22,24)(H,23,26)/t15-/m1/s1
InChIKeyKJRAJJTZFDILGF-OAHLLOKOSA-N
MW400.50 g/mol
LogP3.92
Rot. Bonds7

About [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 7352517) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID7352517
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H24N2O4S/c1-13-5-10-19(11-14(13)2)28-12-20(25)27-15(3)21(26)23-18-8-6-17(7-9-18)22-16(4)24/h5-11,15H,12H2,1-4H3,(H,22,24)(H,23,26)/t15-/m1/s1
InChIKeyKJRAJJTZFDILGF-OAHLLOKOSA-N
XLogP3.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 7352517) is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate is CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is KJRAJJTZFDILGF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-13-5-10-19(11-14(13)2)28-12-20(25)27-15(3)21(26)23-18-8-6-17(7-9-18)22-16(4)24/h5-11,15H,12H2,1-4H3,(H,22,24)(H,23,26)/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 400.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7352517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).