methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate

C18H24BrNO4S — CID 20553111

IUPACmethyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CSC(=O)C(C)C)c1c(C)ccc(Br)c1C
InChIInChI=1S/C18H24BrNO4S/c1-10(2)18(23)25-9-15(21)20(13(5)17(22)24-6)16-11(3)7-8-14(19)12(16)4/h7-8,10,13H,9H2,1-6H3
InChIKeyYCIQZXFFPLLFFY-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.88
Rot. Bonds6

About methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate

methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate (PubChem CID 20553111) has the molecular formula C18H24BrNO4S and a molecular weight of 430.36 g/mol. Its IUPAC name is methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate
PubChem CID20553111
Molecular FormulaC18H24BrNO4S
Molecular Weight430.36 g/mol
Exact Mass429.06
IUPAC Namemethyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CSC(=O)C(C)C)c1c(C)ccc(Br)c1C
InChIInChI=1S/C18H24BrNO4S/c1-10(2)18(23)25-9-15(21)20(13(5)17(22)24-6)16-11(3)7-8-14(19)12(16)4/h7-8,10,13H,9H2,1-6H3
InChIKeyYCIQZXFFPLLFFY-UHFFFAOYSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.88
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-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate?
The IUPAC name of methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate (CID 20553111) is methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate.
What is the SMILES notation for methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate?
The canonical SMILES for methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate is COC(=O)C(C)N(C(=O)CSC(=O)C(C)C)c1c(C)ccc(Br)c1C.
What is the InChIKey of methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate?
The InChIKey is YCIQZXFFPLLFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4S/c1-10(2)18(23)25-9-15(21)20(13(5)17(22)24-6)16-11(3)7-8-14(19)12(16)4/h7-8,10,13H,9H2,1-6H3.
What are the key properties of methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate?
methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate has a molecular weight of 430.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate is sourced from PubChem (CID 20553111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).