methyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate

C29H46BrNO4S — CID 20553104

IUPACmethyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate
SMILESCCCCCCCCCCCCCCCC(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C
InChIInChI=1S/C29H46BrNO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(34)36-22-26(32)31(21-27(33)35-4)29-23(2)19-20-25(30)24(29)3/h19-20H,5-18,21-22H2,1-4H3
InChIKeyXHGSGQMAEHSIDR-UHFFFAOYSA-N
MW584.66 g/mol
LogP8.31
Rot. Bonds19

About methyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate

methyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate (PubChem CID 20553104) has the molecular formula C29H46BrNO4S and a molecular weight of 584.66 g/mol. Its IUPAC name is methyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate
PubChem CID20553104
Molecular FormulaC29H46BrNO4S
Molecular Weight584.66 g/mol
Exact Mass583.23
IUPAC Namemethyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate
SMILESCCCCCCCCCCCCCCCC(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C
InChIInChI=1S/C29H46BrNO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(34)36-22-26(32)31(21-27(33)35-4)29-23(2)19-20-25(30)24(29)3/h19-20H,5-18,21-22H2,1-4H3
InChIKeyXHGSGQMAEHSIDR-UHFFFAOYSA-N
XLogP8.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate?
The IUPAC name of methyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate (CID 20553104) is methyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate.
What is the SMILES notation for methyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate?
The canonical SMILES for methyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate is CCCCCCCCCCCCCCCC(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C.
What is the InChIKey of methyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate?
The InChIKey is XHGSGQMAEHSIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46BrNO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(34)36-22-26(32)31(21-27(33)35-4)29-23(2)19-20-25(30)24(29)3/h19-20H,5-18,21-22H2,1-4H3.
What are the key properties of methyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate?
methyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate has a molecular weight of 584.66 g/mol, XLogP of 8.31, 19 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-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate is sourced from PubChem (CID 20553104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).