dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate

C20H21NO6S — CID 32676593

IUPACdimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H](C)Sc2ccc(OC)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C20H21NO6S/c1-12(28-17-7-5-16(25-2)6-8-17)18(22)21-15-10-13(19(23)26-3)9-14(11-15)20(24)27-4/h5-12H,1-4H3,(H,21,22)/t12-/m1/s1
InChIKeyPYLGKYBMTZTMSM-GFCCVEGCSA-N
MW403.46 g/mol
LogP3.39
Rot. Bonds7

About dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 32676593) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
PubChem CID32676593
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Namedimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H](C)Sc2ccc(OC)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C20H21NO6S/c1-12(28-17-7-5-16(25-2)6-8-17)18(22)21-15-10-13(19(23)26-3)9-14(11-15)20(24)27-4/h5-12H,1-4H3,(H,21,22)/t12-/m1/s1
InChIKeyPYLGKYBMTZTMSM-GFCCVEGCSA-N
XLogP3.39
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 92672238
dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 26364886
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 28574112
methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 43876416
dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 43885209
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421
N-(4-aminophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43100763
(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344
(2S)-N-(4-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 875705
(2R)-N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26373927
(2S)-2-(4-methoxyphenyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 92676279
N-(4-bromo-3-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43909486

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate (CID 32676593) is dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)[C@@H](C)Sc2ccc(OC)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is PYLGKYBMTZTMSM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-12(28-17-7-5-16(25-2)6-8-17)18(22)21-15-10-13(19(23)26-3)9-14(11-15)20(24)27-4/h5-12H,1-4H3,(H,21,22)/t12-/m1/s1.
What are the key properties of dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 403.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 32676593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).