methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate

C20H23NO5S — CID 55915988

IUPACmethyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)C(C)Sc2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C20H23NO5S/c1-13-11-16(26-12-19(22)25-4)7-10-18(13)21-20(23)14(2)27-17-8-5-15(24-3)6-9-17/h5-11,14H,12H2,1-4H3,(H,21,23)
InChIKeyWABJMXFYNXAKKH-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.67
Rot. Bonds8

About methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate

methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate (PubChem CID 55915988) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate
PubChem CID55915988
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)C(C)Sc2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C20H23NO5S/c1-13-11-16(26-12-19(22)25-4)7-10-18(13)21-20(23)14(2)27-17-8-5-15(24-3)6-9-17/h5-11,14H,12H2,1-4H3,(H,21,23)
InChIKeyWABJMXFYNXAKKH-UHFFFAOYSA-N
XLogP3.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43906041
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 32676805
(2R)-N-(2,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 9063439
(2R)-N-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 9398153
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 84919661
methyl 2-[4-[(1-aminocyclopropanecarbonyl)amino]-3-methylphenoxy]acetate
CID 119742503
methyl 2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylphenoxy]acetate;hydrochloride
CID 119299831
(2S)-N-(3-chloro-2-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971654
N-(4-bromo-3-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43909486
(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344
dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 43885209
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907596

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate (CID 55915988) is methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate is COC(=O)COc1ccc(NC(=O)C(C)Sc2ccc(OC)cc2)c(C)c1.
What is the InChIKey of methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate?
The InChIKey is WABJMXFYNXAKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13-11-16(26-12-19(22)25-4)7-10-18(13)21-20(23)14(2)27-17-8-5-15(24-3)6-9-17/h5-11,14H,12H2,1-4H3,(H,21,23).
What are the key properties of methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate?
methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate has a molecular weight of 389.47 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate is sourced from PubChem (CID 55915988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).