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

C15H18N2O4S — CID 119228643

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

2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid (PubChem CID 119228643) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid
• PubChem CID: 119228643
• Molecular Formula: C15H18N2O4S
• Molecular Weight: 322.39 g/mol
• Exact Mass: 322.10
• IUPAC Name: 2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid
• SMILES: CC(CN(C)C(=O)CC1Sc2ccccc2NC1=O)C(=O)O
• InChI: InChI=1S/C15H18N2O4S/c1-9(15(20)21)8-17(2)13(18)7-12-14(19)16-10-5-3-4-6-11(10)22-12/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,20,21)
• InChIKey: FCJQLEKBDJUIIP-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.39
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid?

The IUPAC name of 2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid (CID 119228643) is 2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid.

What is the SMILES notation for 2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid?

The canonical SMILES for 2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid is CC(CN(C)C(=O)CC1Sc2ccccc2NC1=O)C(=O)O.

What is the InChIKey of 2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid?

The InChIKey is FCJQLEKBDJUIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-9(15(20)21)8-17(2)13(18)7-12-14(19)16-10-5-3-4-6-11(10)22-12/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,20,21).

What are the key properties of 2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid?

2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid has a molecular weight of 322.39 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119228643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).