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

C17H22N2O4S — CID 125148174

IUPAC3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)C[C@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C17H22N2O4S/c1-11(2)10-19(8-7-16(21)22)15(20)9-14-17(23)18-12-5-3-4-6-13(12)24-14/h3-6,11,14H,7-10H2,1-2H3,(H,18,23)(H,21,22)/t14-/m1/s1
InChIKeyASOQHWRTKTXBDD-CQSZACIVSA-N
MW350.44 g/mol
LogP2.45
Rot. Bonds7

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

3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid (PubChem CID 125148174) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid
PubChem CID125148174
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)C[C@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C17H22N2O4S/c1-11(2)10-19(8-7-16(21)22)15(20)9-14-17(23)18-12-5-3-4-6-13(12)24-14/h3-6,11,14H,7-10H2,1-2H3,(H,18,23)(H,21,22)/t14-/m1/s1
InChIKeyASOQHWRTKTXBDD-CQSZACIVSA-N
XLogP2.45
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid (CID 125148174) is 3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)C[C@H]1Sc2ccccc2NC1=O.
What is the InChIKey of 3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid?
The InChIKey is ASOQHWRTKTXBDD-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11(2)10-19(8-7-16(21)22)15(20)9-14-17(23)18-12-5-3-4-6-13(12)24-14/h3-6,11,14H,7-10H2,1-2H3,(H,18,23)(H,21,22)/t14-/m1/s1.
What are the key properties of 3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid?
3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid has a molecular weight of 350.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 125148174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).