ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate

C23H30N2O7S — CID 11974799

IUPACethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(CS(=O)(=O)NCc2ccc(OC)cc2OC)cc1)NC(C)=O
InChIInChI=1S/C23H30N2O7S/c1-5-32-23(27)21(25-16(2)26)12-17-6-8-18(9-7-17)15-33(28,29)24-14-19-10-11-20(30-3)13-22(19)31-4/h6-11,13,21,24H,5,12,14-15H2,1-4H3,(H,25,26)/t21-/m0/s1
InChIKeyNNISGHJMCVCTBI-NRFANRHFSA-N
MW478.57 g/mol
LogP1.93
Rot. Bonds12

About ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate

ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate (PubChem CID 11974799) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate
PubChem CID11974799
Molecular FormulaC23H30N2O7S
Molecular Weight478.57 g/mol
Exact Mass478.18
IUPAC Nameethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(CS(=O)(=O)NCc2ccc(OC)cc2OC)cc1)NC(C)=O
InChIInChI=1S/C23H30N2O7S/c1-5-32-23(27)21(25-16(2)26)12-17-6-8-18(9-7-17)15-33(28,29)24-14-19-10-11-20(30-3)13-22(19)31-4/h6-11,13,21,24H,5,12,14-15H2,1-4H3,(H,25,26)/t21-/m0/s1
InChIKeyNNISGHJMCVCTBI-NRFANRHFSA-N
XLogP1.93
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanesulfonamide
CID 110780743
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate
CID 86705334
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
ethyl (2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoate
CID 139910489
methyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 5126515
ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
CID 14701760
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 84568095
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one
CID 159061553

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate (CID 11974799) is ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(CS(=O)(=O)NCc2ccc(OC)cc2OC)cc1)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate?
The InChIKey is NNISGHJMCVCTBI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2O7S/c1-5-32-23(27)21(25-16(2)26)12-17-6-8-18(9-7-17)15-33(28,29)24-14-19-10-11-20(30-3)13-22(19)31-4/h6-11,13,21,24H,5,12,14-15H2,1-4H3,(H,25,26)/t21-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate?
ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate has a molecular weight of 478.57 g/mol, XLogP of 1.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate is sourced from PubChem (CID 11974799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).