methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate

C22H25NO4S — CID 18793872

IUPACmethyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N(C)C(=O)C(CSC(C)=O)Cc1ccccc1
InChIInChI=1S/C22H25NO4S/c1-16(24)28-15-19(14-17-10-6-4-7-11-17)21(25)23(2)20(22(26)27-3)18-12-8-5-9-13-18/h4-13,19-20H,14-15H2,1-3H3
InChIKeyGAZKBBDLLXNREM-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.50
Rot. Bonds8

About methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate

methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate (PubChem CID 18793872) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate
PubChem CID18793872
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Namemethyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N(C)C(=O)C(CSC(C)=O)Cc1ccccc1
InChIInChI=1S/C22H25NO4S/c1-16(24)28-15-19(14-17-10-6-4-7-11-17)21(25)23(2)20(22(26)27-3)18-12-8-5-9-13-18/h4-13,19-20H,14-15H2,1-3H3
InChIKeyGAZKBBDLLXNREM-UHFFFAOYSA-N
XLogP3.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate (CID 18793872) is methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate is COC(=O)C(c1ccccc1)N(C)C(=O)C(CSC(C)=O)Cc1ccccc1.
What is the InChIKey of methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate?
The InChIKey is GAZKBBDLLXNREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-16(24)28-15-19(14-17-10-6-4-7-11-17)21(25)23(2)20(22(26)27-3)18-12-8-5-9-13-18/h4-13,19-20H,14-15H2,1-3H3.
What are the key properties of methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate?
methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate has a molecular weight of 399.51 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate is sourced from PubChem (CID 18793872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).