3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid

C20H21NO6S — CID 13236667

IUPAC3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(Sc2ccccc2NC(C)=O)C(OC(C)=O)C(=O)O)cc1
InChIInChI=1S/C20H21NO6S/c1-12(22)21-16-6-4-5-7-17(16)28-19(18(20(24)25)27-13(2)23)14-8-10-15(26-3)11-9-14/h4-11,18-19H,1-3H3,(H,21,22)(H,24,25)
InChIKeyWTFBLMVDRUZASE-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.50
Rot. Bonds8

About 3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid

3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid (PubChem CID 13236667) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid
PubChem CID13236667
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(Sc2ccccc2NC(C)=O)C(OC(C)=O)C(=O)O)cc1
InChIInChI=1S/C20H21NO6S/c1-12(22)21-16-6-4-5-7-17(16)28-19(18(20(24)25)27-13(2)23)14-8-10-15(26-3)11-9-14/h4-11,18-19H,1-3H3,(H,21,22)(H,24,25)
InChIKeyWTFBLMVDRUZASE-UHFFFAOYSA-N
XLogP3.50
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 10992416
(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 12831854
(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 15011210
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 11782569
(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13191817
1-(4-methoxyphenyl)-3-(2-methylsulfanylphenyl)urea
CID 6465507
(2R)-N-(2-ethylsulfanylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 28568404
(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide
CID 57223133
2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
CID 86273290
(2S)-2-(4-methoxyphenyl)sulfanyl-N-(2-phenylsulfanylphenyl)propanamide
CID 94011837
1-(4-methoxyphenyl)-3-(2-phenylsulfanylphenyl)urea
CID 17298814

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid (CID 13236667) is 3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(Sc2ccccc2NC(C)=O)C(OC(C)=O)C(=O)O)cc1.
What is the InChIKey of 3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is WTFBLMVDRUZASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-12(22)21-16-6-4-5-7-17(16)28-19(18(20(24)25)27-13(2)23)14-8-10-15(26-3)11-9-14/h4-11,18-19H,1-3H3,(H,21,22)(H,24,25).
What are the key properties of 3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid?
3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 403.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 13236667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).