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

C18H22N2O5S — CID 125153450

IUPAC3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@H]1CCCO1)C(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C18H22N2O5S/c21-16(20(8-7-17(22)23)11-12-4-3-9-25-12)10-15-18(24)19-13-5-1-2-6-14(13)26-15/h1-2,5-6,12,15H,3-4,7-11H2,(H,19,24)(H,22,23)/t12-,15+/m1/s1
InChIKeyUPSDGLFZCNEMJL-DOMZBBRYSA-N
MW378.45 g/mol
LogP1.97
Rot. Bonds7

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

3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 125153450) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID125153450
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@H]1CCCO1)C(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C18H22N2O5S/c21-16(20(8-7-17(22)23)11-12-4-3-9-25-12)10-15-18(24)19-13-5-1-2-6-14(13)26-15/h1-2,5-6,12,15H,3-4,7-11H2,(H,19,24)(H,22,23)/t12-,15+/m1/s1
InChIKeyUPSDGLFZCNEMJL-DOMZBBRYSA-N
XLogP1.97
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;N-(oxolan-2-ylmethyl)butanamide
CID 20980003
N-ethyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]acetamide
CID 94812644
3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153586
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 95580312
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382
3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703574
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125151681
N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9165627
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
CID 125148306

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (CID 125153450) is 3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is O=C(O)CCN(C[C@H]1CCCO1)C(=O)C[C@@H]1Sc2ccccc2NC1=O.
What is the InChIKey of 3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is UPSDGLFZCNEMJL-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c21-16(20(8-7-17(22)23)11-12-4-3-9-25-12)10-15-18(24)19-13-5-1-2-6-14(13)26-15/h1-2,5-6,12,15H,3-4,7-11H2,(H,19,24)(H,22,23)/t12-,15+/m1/s1.
What are the key properties of 3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 378.45 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 125153450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).