2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid

C17H20BrNO4S — CID 88755452

IUPAC2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid
SMILESCC(C)=CC(=O)SCC(=O)N(CC(=O)O)c1c(C)ccc(Br)c1C
InChIInChI=1S/C17H20BrNO4S/c1-10(2)7-16(23)24-9-14(20)19(8-15(21)22)17-11(3)5-6-13(18)12(17)4/h5-7H,8-9H2,1-4H3,(H,21,22)
InChIKeyVYTFSPMZZKBUGU-UHFFFAOYSA-N
MW414.32 g/mol
LogP3.71
Rot. Bonds6

About 2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid

2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid (PubChem CID 88755452) has the molecular formula C17H20BrNO4S and a molecular weight of 414.32 g/mol. Its IUPAC name is 2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid
PubChem CID88755452
Molecular FormulaC17H20BrNO4S
Molecular Weight414.32 g/mol
Exact Mass413.03
IUPAC Name2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid
SMILESCC(C)=CC(=O)SCC(=O)N(CC(=O)O)c1c(C)ccc(Br)c1C
InChIInChI=1S/C17H20BrNO4S/c1-10(2)7-16(23)24-9-14(20)19(8-15(21)22)17-11(3)5-6-13(18)12(17)4/h5-7H,8-9H2,1-4H3,(H,21,22)
InChIKeyVYTFSPMZZKBUGU-UHFFFAOYSA-N
XLogP3.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid?
The IUPAC name of 2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid (CID 88755452) is 2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid.
What is the SMILES notation for 2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid?
The canonical SMILES for 2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid is CC(C)=CC(=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-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid?
The InChIKey is VYTFSPMZZKBUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4S/c1-10(2)7-16(23)24-9-14(20)19(8-15(21)22)17-11(3)5-6-13(18)12(17)4/h5-7H,8-9H2,1-4H3,(H,21,22).
What are the key properties of 2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid?
2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid has a molecular weight of 414.32 g/mol, XLogP of 3.71, 6 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-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid is sourced from PubChem (CID 88755452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).