dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate

C20H21NO5S — CID 40720432

IUPACdimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)SCc2ccccc2)c1
InChIInChI=1S/C20H21NO5S/c1-13(27-12-14-7-5-4-6-8-14)18(22)21-17-11-15(19(23)25-2)9-10-16(17)20(24)26-3/h4-11,13H,12H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyCTJYXWUFMAJYQT-CYBMUJFWSA-N
MW387.46 g/mol
LogP3.52
Rot. Bonds7

About dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate (PubChem CID 40720432) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
PubChem CID40720432
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namedimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)SCc2ccccc2)c1
InChIInChI=1S/C20H21NO5S/c1-13(27-12-14-7-5-4-6-8-14)18(22)21-17-11-15(19(23)25-2)9-10-16(17)20(24)26-3/h4-11,13H,12H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyCTJYXWUFMAJYQT-CYBMUJFWSA-N
XLogP3.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
CID 1121995
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate
CID 51432434
dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
CID 2957921
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511
2-benzylsulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 2943119
2-(2-benzylsulfanylpropanoylamino)-N-propan-2-ylbenzamide
CID 55778353
dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 43885209
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
CID 94012426
2-[[(2S)-2-benzylsulfanylpropanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 2211958
dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate
CID 46506395

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate (CID 40720432) is dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)SCc2ccccc2)c1.
What is the InChIKey of dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is CTJYXWUFMAJYQT-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13(27-12-14-7-5-4-6-8-14)18(22)21-17-11-15(19(23)25-2)9-10-16(17)20(24)26-3/h4-11,13H,12H2,1-3H3,(H,21,22)/t13-/m1/s1.
What are the key properties of dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 40720432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).