methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate

C21H30BrNO4S — CID 20553082

IUPACmethyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
SMILESCCCCC(CC)C(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C
InChIInChI=1S/C21H30BrNO4S/c1-6-8-9-16(7-2)21(26)28-13-18(24)23(12-19(25)27-5)20-14(3)10-11-17(22)15(20)4/h10-11,16H,6-9,12-13H2,1-5H3
InChIKeyAHZXWZSFJBLDOG-UHFFFAOYSA-N
MW472.45 g/mol
LogP5.05
Rot. Bonds10

About methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate

methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate (PubChem CID 20553082) has the molecular formula C21H30BrNO4S and a molecular weight of 472.45 g/mol. Its IUPAC name is methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
PubChem CID20553082
Molecular FormulaC21H30BrNO4S
Molecular Weight472.45 g/mol
Exact Mass471.11
IUPAC Namemethyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
SMILESCCCCC(CC)C(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C
InChIInChI=1S/C21H30BrNO4S/c1-6-8-9-16(7-2)21(26)28-13-18(24)23(12-19(25)27-5)20-14(3)10-11-17(22)15(20)4/h10-11,16H,6-9,12-13H2,1-5H3
InChIKeyAHZXWZSFJBLDOG-UHFFFAOYSA-N
XLogP5.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 55.05
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-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate?
The IUPAC name of methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate (CID 20553082) is methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate.
What is the SMILES notation for methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate?
The canonical SMILES for methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate is CCCCC(CC)C(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C.
What is the InChIKey of methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate?
The InChIKey is AHZXWZSFJBLDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrNO4S/c1-6-8-9-16(7-2)21(26)28-13-18(24)23(12-19(25)27-5)20-14(3)10-11-17(22)15(20)4/h10-11,16H,6-9,12-13H2,1-5H3.
What are the key properties of methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate?
methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate has a molecular weight of 472.45 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate is sourced from PubChem (CID 20553082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).