methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate

C18H19NO4S — CID 92672238

IUPACmethyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@@H](C)Sc2ccc(OC)cc2)c1
InChIInChI=1S/C18H19NO4S/c1-12(24-16-9-7-15(22-2)8-10-16)17(20)19-14-6-4-5-13(11-14)18(21)23-3/h4-12H,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyHDGMHIGHMHVEQK-GFCCVEGCSA-N
MW345.42 g/mol
LogP3.60
Rot. Bonds6

About methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate

methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate (PubChem CID 92672238) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
PubChem CID92672238
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@@H](C)Sc2ccc(OC)cc2)c1
InChIInChI=1S/C18H19NO4S/c1-12(24-16-9-7-15(22-2)8-10-16)17(20)19-14-6-4-5-13(11-14)18(21)23-3/h4-12H,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyHDGMHIGHMHVEQK-GFCCVEGCSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 32676593
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421
N-(3-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2942646
dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 43885209
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 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 26364886
(2S)-N-(4-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 875705
(2R)-N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26373927
(2R)-N-(3-acetylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 30400035
ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate
CID 46769416
N-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906732

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate (CID 92672238) is methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)[C@@H](C)Sc2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate?
The InChIKey is HDGMHIGHMHVEQK-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12(24-16-9-7-15(22-2)8-10-16)17(20)19-14-6-4-5-13(11-14)18(21)23-3/h4-12H,1-3H3,(H,19,20)/t12-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate?
methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate has a molecular weight of 345.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate is sourced from PubChem (CID 92672238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).