methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate

C18H24BrNO4S — CID 20553085

IUPACmethyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate
SMILESCCC(C)C(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C
InChIInChI=1S/C18H24BrNO4S/c1-6-11(2)18(23)25-10-15(21)20(9-16(22)24-5)17-12(3)7-8-14(19)13(17)4/h7-8,11H,6,9-10H2,1-5H3
InChIKeyJNWAAQHZZKLVDF-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.88
Rot. Bonds7

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

methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate (PubChem CID 20553085) 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-methylbutanoylsulfanyl)acetyl]anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate
PubChem CID20553085
Molecular FormulaC18H24BrNO4S
Molecular Weight430.36 g/mol
Exact Mass429.06
IUPAC Namemethyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate
SMILESCCC(C)C(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C
InChIInChI=1S/C18H24BrNO4S/c1-6-11(2)18(23)25-10-15(21)20(9-16(22)24-5)17-12(3)7-8-14(19)13(17)4/h7-8,11H,6,9-10H2,1-5H3
InChIKeyJNWAAQHZZKLVDF-UHFFFAOYSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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-methylbutanoylsulfanyl)acetyl]anilino)acetate?
The IUPAC name of methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate (CID 20553085) is methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate.
What is the SMILES notation for methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate?
The canonical SMILES for methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate is CCC(C)C(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C.
What is the InChIKey of methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate?
The InChIKey is JNWAAQHZZKLVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4S/c1-6-11(2)18(23)25-10-15(21)20(9-16(22)24-5)17-12(3)7-8-14(19)13(17)4/h7-8,11H,6,9-10H2,1-5H3.
What are the key properties of methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate?
methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate has a molecular weight of 430.36 g/mol, XLogP of 3.88, 7 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-methylbutanoylsulfanyl)acetyl]anilino)acetate is sourced from PubChem (CID 20553085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).