methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate

C20H28BrNO4S — CID 20553106

IUPACmethyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
SMILESCCC(CC)C(=O)SCC(=O)N(c1c(C)ccc(Br)c1C)C(C)C(=O)OC
InChIInChI=1S/C20H28BrNO4S/c1-7-15(8-2)20(25)27-11-17(23)22(14(5)19(24)26-6)18-12(3)9-10-16(21)13(18)4/h9-10,14-15H,7-8,11H2,1-6H3
InChIKeyWVIDRKFXGRNZGZ-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.66
Rot. Bonds8

About methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate

methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate (PubChem CID 20553106) has the molecular formula C20H28BrNO4S and a molecular weight of 458.42 g/mol. Its IUPAC name is methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
PubChem CID20553106
Molecular FormulaC20H28BrNO4S
Molecular Weight458.42 g/mol
Exact Mass457.09
IUPAC Namemethyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
SMILESCCC(CC)C(=O)SCC(=O)N(c1c(C)ccc(Br)c1C)C(C)C(=O)OC
InChIInChI=1S/C20H28BrNO4S/c1-7-15(8-2)20(25)27-11-17(23)22(14(5)19(24)26-6)18-12(3)9-10-16(21)13(18)4/h9-10,14-15H,7-8,11H2,1-6H3
InChIKeyWVIDRKFXGRNZGZ-UHFFFAOYSA-N
XLogP4.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 12899215
CID 12899215
CID 12899216
CID 12899216
CID 20339754
CID 20339754
CID 20553082
CID 20553082
CID 20553085
CID 20553085
CID 20553089
CID 20553089
CID 20553093
CID 20553093
CID 20553094
CID 20553094
CID 20553096
CID 20553096
CID 20553098
CID 20553098
CID 20553099
CID 20553099
CID 20553103
CID 20553103

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate (CID 20553106) is methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate is CCC(CC)C(=O)SCC(=O)N(c1c(C)ccc(Br)c1C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
The InChIKey is WVIDRKFXGRNZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO4S/c1-7-15(8-2)20(25)27-11-17(23)22(14(5)19(24)26-6)18-12(3)9-10-16(21)13(18)4/h9-10,14-15H,7-8,11H2,1-6H3.
What are the key properties of methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate has a molecular weight of 458.42 g/mol, XLogP of 4.66, 8 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-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 20553106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).