methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate

C20H23NO5S — CID 32964826

IUPACmethyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS[C@@H](C)C(=O)Nc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H23NO5S/c1-13(27-12-14-6-5-7-15(10-14)20(23)26-4)19(22)21-16-8-9-17(24-2)18(11-16)25-3/h5-11,13H,12H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyUPBOKBCCJSOYMV-ZDUSSCGKSA-N
MW389.47 g/mol
LogP3.75
Rot. Bonds8

About methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate

methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate (PubChem CID 32964826) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate
PubChem CID32964826
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS[C@@H](C)C(=O)Nc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H23NO5S/c1-13(27-12-14-6-5-7-15(10-14)20(23)26-4)19(22)21-16-8-9-17(24-2)18(11-16)25-3/h5-11,13H,12H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyUPBOKBCCJSOYMV-ZDUSSCGKSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 55421366
methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 8729040
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate
CID 46769416
dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
CID 40720432
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
CID 1121995
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate
CID 51432434
(2R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 94038324
(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
CID 7389232
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
(2R)-N-(3-acetylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 30400035

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate (CID 32964826) is methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CS[C@@H](C)C(=O)Nc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate?
The InChIKey is UPBOKBCCJSOYMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13(27-12-14-6-5-7-15(10-14)20(23)26-4)19(22)21-16-8-9-17(24-2)18(11-16)25-3/h5-11,13H,12H2,1-4H3,(H,21,22)/t13-/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate?
methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate has a molecular weight of 389.47 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 32964826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).