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

C21H23NO7S — CID 94012426

IUPACdimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H23NO7S/c1-12(30-14-7-9-17(26-2)18(11-14)27-3)19(23)22-16-10-13(20(24)28-4)6-8-15(16)21(25)29-5/h6-12H,1-5H3,(H,22,23)/t12-/m1/s1
InChIKeyBRBPUUSHZKMSLK-GFCCVEGCSA-N
MW433.48 g/mol
LogP3.40
Rot. Bonds8

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

dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate (PubChem CID 94012426) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
PubChem CID94012426
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Namedimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H23NO7S/c1-12(30-14-7-9-17(26-2)18(11-14)27-3)19(23)22-16-10-13(20(24)28-4)6-8-15(16)21(25)29-5/h6-12H,1-5H3,(H,22,23)/t12-/m1/s1
InChIKeyBRBPUUSHZKMSLK-GFCCVEGCSA-N
XLogP3.40
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 43885209
dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
CID 2957921
methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate
CID 99952176
dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 55360007
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 28632787
2-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzamide
CID 99956454
2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzamide
CID 99956456
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-phenylsulfanylphenyl)propanamide
CID 43876035
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-naphthalen-1-ylpropanamide
CID 94019708
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 28574112
methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 43876416

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate (CID 94012426) is dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is BRBPUUSHZKMSLK-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-12(30-14-7-9-17(26-2)18(11-14)27-3)19(23)22-16-10-13(20(24)28-4)6-8-15(16)21(25)29-5/h6-12H,1-5H3,(H,22,23)/t12-/m1/s1.
What are the key properties of dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 433.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 94012426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).