dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate

C19H19NO5S — CID 26364886

IUPACdimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@H](C)Sc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H19NO5S/c1-12(26-16-7-5-4-6-8-16)17(21)20-15-10-13(18(22)24-2)9-14(11-15)19(23)25-3/h4-12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyKKQFFASEVYJJCJ-LBPRGKRZSA-N
MW373.43 g/mol
LogP3.38
Rot. Bonds6

About dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 26364886) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
PubChem CID26364886
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Namedimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@H](C)Sc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H19NO5S/c1-12(26-16-7-5-4-6-8-16)17(21)20-15-10-13(18(22)24-2)9-14(11-15)19(23)25-3/h4-12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyKKQFFASEVYJJCJ-LBPRGKRZSA-N
XLogP3.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 32676593
dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate
CID 2862583
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
CID 2957921
methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 92672238
(2S)-N-(4-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 875705
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 3394738
dimethyl 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylate
CID 1353243
(2R)-N-(4-acetylphenyl)-2-phenylsulfanylpropanamide
CID 2501504
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
N-(4-ethylphenyl)-2-phenylsulfanylpropanamide
CID 2928214
(2R)-N-(4-phenoxyphenyl)-2-phenylsulfanylpropanamide
CID 875522

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate (CID 26364886) is dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)[C@H](C)Sc2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is KKQFFASEVYJJCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-12(26-16-7-5-4-6-8-16)17(21)20-15-10-13(18(22)24-2)9-14(11-15)19(23)25-3/h4-12H,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 26364886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).