2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid

C17H22BrNO4S — CID 88755987

IUPAC2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid
SMILESCCCCC(=O)SCC(=O)N(CC(=O)O)c1c(C)ccc(Br)c1C
InChIInChI=1S/C17H22BrNO4S/c1-4-5-6-16(23)24-10-14(20)19(9-15(21)22)17-11(2)7-8-13(18)12(17)3/h7-8H,4-6,9-10H2,1-3H3,(H,21,22)
InChIKeyMGQHKAWQHWRDPC-UHFFFAOYSA-N
MW416.34 g/mol
LogP3.93
Rot. Bonds8

About 2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid

2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid (PubChem CID 88755987) has the molecular formula C17H22BrNO4S and a molecular weight of 416.34 g/mol. Its IUPAC name is 2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid
PubChem CID88755987
Molecular FormulaC17H22BrNO4S
Molecular Weight416.34 g/mol
Exact Mass415.05
IUPAC Name2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid
SMILESCCCCC(=O)SCC(=O)N(CC(=O)O)c1c(C)ccc(Br)c1C
InChIInChI=1S/C17H22BrNO4S/c1-4-5-6-16(23)24-10-14(20)19(9-15(21)22)17-11(2)7-8-13(18)12(17)3/h7-8H,4-6,9-10H2,1-3H3,(H,21,22)
InChIKeyMGQHKAWQHWRDPC-UHFFFAOYSA-N
XLogP3.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-Bromo-2,6-dimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 23276074
methyl 2-(3-bromo-N-[(E)-but-2-enoyl]-2,6-dimethylanilino)propanoate
CID 20339754
methyl 2-(3-bromo-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
CID 20553082
methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylbutanoylsulfanyl)acetyl]anilino)acetate
CID 20553085
methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate
CID 20553089
methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate
CID 20553093
methyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
CID 20553094
methyl 2-(3-bromo-2,6-dimethyl-N-(2-sulfanylacetyl)anilino)propanoate
CID 20553096
methyl 2-(3-bromo-2,6-dimethyl-N-(2-propanoylsulfanylacetyl)anilino)acetate
CID 20553099
methyl 2-(3-bromo-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetate
CID 20553104
methyl 2-(3-bromo-N-[2-(2-ethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
CID 20553106
methyl 2-(3-bromo-2,6-dimethyl-N-[2-(2-methylpropanoylsulfanyl)acetyl]anilino)propanoate
CID 20553111

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid?
The IUPAC name of 2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid (CID 88755987) is 2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid.
What is the SMILES notation for 2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid?
The canonical SMILES for 2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid is CCCCC(=O)SCC(=O)N(CC(=O)O)c1c(C)ccc(Br)c1C.
What is the InChIKey of 2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid?
The InChIKey is MGQHKAWQHWRDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4S/c1-4-5-6-16(23)24-10-14(20)19(9-15(21)22)17-11(2)7-8-13(18)12(17)3/h7-8H,4-6,9-10H2,1-3H3,(H,21,22).
What are the key properties of 2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid?
2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid has a molecular weight of 416.34 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid is sourced from PubChem (CID 88755987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).