methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate

C21H23NO5S — CID 22120817

IUPACmethyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate
SMILESCOC(=O)CN(C(=O)C(CSC(C)=O)Cc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C21H23NO5S/c1-15(23)28-14-17(11-16-7-4-3-5-8-16)21(26)22(13-20(25)27-2)18-9-6-10-19(24)12-18/h3-10,12,17,24H,11,13-14H2,1-2H3
InChIKeyIJNSXLKWPJWGPZ-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.04
Rot. Bonds8

About methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate

methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate (PubChem CID 22120817) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate
PubChem CID22120817
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Namemethyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate
SMILESCOC(=O)CN(C(=O)C(CSC(C)=O)Cc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C21H23NO5S/c1-15(23)28-14-17(11-16-7-4-3-5-8-16)21(26)22(13-20(25)27-2)18-9-6-10-19(24)12-18/h3-10,12,17,24H,11,13-14H2,1-2H3
InChIKeyIJNSXLKWPJWGPZ-UHFFFAOYSA-N
XLogP3.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate?
The IUPAC name of methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate (CID 22120817) is methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate.
What is the SMILES notation for methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate?
The canonical SMILES for methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate is COC(=O)CN(C(=O)C(CSC(C)=O)Cc1ccccc1)c1cccc(O)c1.
What is the InChIKey of methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate?
The InChIKey is IJNSXLKWPJWGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15(23)28-14-17(11-16-7-4-3-5-8-16)21(26)22(13-20(25)27-2)18-9-6-10-19(24)12-18/h3-10,12,17,24H,11,13-14H2,1-2H3.
What are the key properties of methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate?
methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate has a molecular weight of 401.48 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate is sourced from PubChem (CID 22120817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).