tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate

C20H30N2O5S — CID 161110059

IUPACtert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate
SMILESCCC(CC)(COc1cccc2c1C(N)=NS(=O)(=O)C2)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O5S/c1-6-20(7-2,11-16(23)27-19(3,4)5)13-26-15-10-8-9-14-12-28(24,25)22-18(21)17(14)15/h8-10H,6-7,11-13H2,1-5H3,(H2,21,22)
InChIKeyUJOMNBYQXGTGKP-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.15
Rot. Bonds7

About tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate

tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate (PubChem CID 161110059) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate
PubChem CID161110059
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Nametert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate
SMILESCCC(CC)(COc1cccc2c1C(N)=NS(=O)(=O)C2)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O5S/c1-6-20(7-2,11-16(23)27-19(3,4)5)13-26-15-10-8-9-14-12-28(24,25)22-18(21)17(14)15/h8-10H,6-7,11-13H2,1-5H3,(H2,21,22)
InChIKeyUJOMNBYQXGTGKP-UHFFFAOYSA-N
XLogP3.15
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate?
The IUPAC name of tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate (CID 161110059) is tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate.
What is the SMILES notation for tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate?
The canonical SMILES for tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate is CCC(CC)(COc1cccc2c1C(N)=NS(=O)(=O)C2)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate?
The InChIKey is UJOMNBYQXGTGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-6-20(7-2,11-16(23)27-19(3,4)5)13-26-15-10-8-9-14-12-28(24,25)22-18(21)17(14)15/h8-10H,6-7,11-13H2,1-5H3,(H2,21,22).
What are the key properties of tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate?
tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate has a molecular weight of 410.54 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate is sourced from PubChem (CID 161110059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).