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

C19H26N2O5S — CID 119208249

IUPAC3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C19H26N2O5S/c1-3-26-10-6-9-20(11-14(2)19(24)25)17(22)12-21-15-7-4-5-8-16(15)27-13-18(21)23/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,24,25)
InChIKeyVLNHXXNSINZNPT-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.10
Rot. Bonds10

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

3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 119208249) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid
PubChem CID119208249
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C19H26N2O5S/c1-3-26-10-6-9-20(11-14(2)19(24)25)17(22)12-21-15-7-4-5-8-16(15)27-13-18(21)23/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,24,25)
InChIKeyVLNHXXNSINZNPT-UHFFFAOYSA-N
XLogP2.10
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid (CID 119208249) is 3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of 3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is VLNHXXNSINZNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-3-26-10-6-9-20(11-14(2)19(24)25)17(22)12-21-15-7-4-5-8-16(15)27-13-18(21)23/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid?
3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 394.49 g/mol, XLogP of 2.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119208249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).