2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C11H20N2O6S — CID 80518736

IUPAC2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCOCCC(N)C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H20N2O6S/c1-19-4-2-9(12)11(16)13-3-5-20(17,18)7-8(13)6-10(14)15/h8-9H,2-7,12H2,1H3,(H,14,15)
InChIKeyFGTBUPFEJBNQFE-UHFFFAOYSA-N
MW308.36 g/mol
LogP-1.55
Rot. Bonds6

About 2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518736) has the molecular formula C11H20N2O6S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518736
Molecular FormulaC11H20N2O6S
Molecular Weight308.36 g/mol
Exact Mass308.10
IUPAC Name2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCOCCC(N)C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H20N2O6S/c1-19-4-2-9(12)11(16)13-3-5-20(17,18)7-8(13)6-10(14)15/h8-9H,2-7,12H2,1H3,(H,14,15)
InChIKeyFGTBUPFEJBNQFE-UHFFFAOYSA-N
XLogP-1.55
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80518736) is 2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is COCCC(N)C(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is FGTBUPFEJBNQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O6S/c1-19-4-2-9(12)11(16)13-3-5-20(17,18)7-8(13)6-10(14)15/h8-9H,2-7,12H2,1H3,(H,14,15).
What are the key properties of 2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 308.36 g/mol, XLogP of -1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).