3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid

C14H16N2O4S — CID 119232485

IUPAC3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C14H16N2O4S/c1-15(7-6-14(19)20)12(17)8-16-10-4-2-3-5-11(10)21-9-13(16)18/h2-5H,6-9H2,1H3,(H,19,20)
InChIKeyUBUPFUSKYRKEHR-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.06
Rot. Bonds5

About 3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid

3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid (PubChem CID 119232485) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid
PubChem CID119232485
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C14H16N2O4S/c1-15(7-6-14(19)20)12(17)8-16-10-4-2-3-5-11(10)21-9-13(16)18/h2-5H,6-9H2,1H3,(H,19,20)
InChIKeyUBUPFUSKYRKEHR-UHFFFAOYSA-N
XLogP1.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 119653152
N-[(2-fluorophenyl)methyl]-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 32757789
N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-phenylethyl)acetamide
CID 51199440
N-methyl-N-[2-(3-methylphenoxy)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18093717
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18196008
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 38881217
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
CID 119227237
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673524
N-benzyl-N-[2-(dimethylamino)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 3395744
N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)-N-pyrrolidin-3-ylacetamide
CID 119550692
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 17438535
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18115840

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid (CID 119232485) is 3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of 3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid?
The InChIKey is UBUPFUSKYRKEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-15(7-6-14(19)20)12(17)8-16-10-4-2-3-5-11(10)21-9-13(16)18/h2-5H,6-9H2,1H3,(H,19,20).
What are the key properties of 3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid?
3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119232485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).