2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid

C13H16N2O3S — CID 84615491

IUPAC2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)C(C)(C)Sc2cc(N)ccc21
InChIInChI=1S/C13H16N2O3S/c1-7(11(16)17)15-9-5-4-8(14)6-10(9)19-13(2,3)12(15)18/h4-7H,14H2,1-3H3,(H,16,17)
InChIKeyUDLXPIVCENNKAJ-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.96
Rot. Bonds2

About 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid

2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid (PubChem CID 84615491) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
PubChem CID84615491
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)C(C)(C)Sc2cc(N)ccc21
InChIInChI=1S/C13H16N2O3S/c1-7(11(16)17)15-9-5-4-8(14)6-10(9)19-13(2,3)12(15)18/h4-7H,14H2,1-3H3,(H,16,17)
InChIKeyUDLXPIVCENNKAJ-UHFFFAOYSA-N
XLogP1.96
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2,2,4-trimethyl-1,4-benzothiazin-3-one
CID 84615499
2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615525
7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one
CID 84615500
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide
CID 84615505
7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one
CID 84615511
7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one
CID 84615507
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid
CID 20887502
3-(7-amino-2-ethyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 84615485
2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615306
2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615413
7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one
CID 84615700
6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82162369

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The IUPAC name of 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid (CID 84615491) is 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid.
What is the SMILES notation for 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The canonical SMILES for 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid is CC(C(=O)O)N1C(=O)C(C)(C)Sc2cc(N)ccc21.
What is the InChIKey of 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The InChIKey is UDLXPIVCENNKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-7(11(16)17)15-9-5-4-8(14)6-10(9)19-13(2,3)12(15)18/h4-7H,14H2,1-3H3,(H,16,17).
What are the key properties of 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid has a molecular weight of 280.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid is sourced from PubChem (CID 84615491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).