(3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C21H23NO4S — CID 55443020

IUPAC(3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCC(=O)c1c(C)cc(C)c(COC(=O)c2ccccc2SCC(N)=O)c1C
InChIInChI=1S/C21H23NO4S/c1-12-9-13(2)20(15(4)23)14(3)17(12)10-26-21(25)16-7-5-6-8-18(16)27-11-19(22)24/h5-9H,10-11H2,1-4H3,(H2,22,24)
InChIKeyPSURIULSDXLDFZ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.75
Rot. Bonds7

About (3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

(3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 55443020) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name(3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID55443020
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCC(=O)c1c(C)cc(C)c(COC(=O)c2ccccc2SCC(N)=O)c1C
InChIInChI=1S/C21H23NO4S/c1-12-9-13(2)20(15(4)23)14(3)17(12)10-26-21(25)16-7-5-6-8-18(16)27-11-19(22)24/h5-9H,10-11H2,1-4H3,(H2,22,24)
InChIKeyPSURIULSDXLDFZ-UHFFFAOYSA-N
XLogP3.75
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate
CID 31626050
ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 9478350
butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 35718930
(3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate
CID 35809575
[4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478432
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478389
1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 55886538
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985620
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066501
dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate
CID 9456486
(4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605434
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 55443020) is (3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for (3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for (3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is CC(=O)c1c(C)cc(C)c(COC(=O)c2ccccc2SCC(N)=O)c1C.
What is the InChIKey of (3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is PSURIULSDXLDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-12-9-13(2)20(15(4)23)14(3)17(12)10-26-21(25)16-7-5-6-8-18(16)27-11-19(22)24/h5-9H,10-11H2,1-4H3,(H2,22,24).
What are the key properties of (3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
(3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 385.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 55443020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).