2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid

C12H16N2O5S — CID 133268723

IUPAC2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1CCOC[C@@H]1NC(=O)Cc1cscn1
InChIInChI=1S/C12H16N2O5S/c15-11(3-8-6-20-7-13-8)14-9-4-18-2-1-10(9)19-5-12(16)17/h6-7,9-10H,1-5H2,(H,14,15)(H,16,17)/t9-,10+/m0/s1
InChIKeyYGLZKRPCXWCDRN-VHSXEESVSA-N
MW300.34 g/mol
LogP0.06
Rot. Bonds6

About 2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid

2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid (PubChem CID 133268723) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
PubChem CID133268723
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1CCOC[C@@H]1NC(=O)Cc1cscn1
InChIInChI=1S/C12H16N2O5S/c15-11(3-8-6-20-7-13-8)14-9-4-18-2-1-10(9)19-5-12(16)17/h6-7,9-10H,1-5H2,(H,14,15)(H,16,17)/t9-,10+/m0/s1
InChIKeyYGLZKRPCXWCDRN-VHSXEESVSA-N
XLogP0.06
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid (CID 133268723) is 2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid is O=C(O)CO[C@@H]1CCOC[C@@H]1NC(=O)Cc1cscn1.
What is the InChIKey of 2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The InChIKey is YGLZKRPCXWCDRN-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16N2O5S/c15-11(3-8-6-20-7-13-8)14-9-4-18-2-1-10(9)19-5-12(16)17/h6-7,9-10H,1-5H2,(H,14,15)(H,16,17)/t9-,10+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid has a molecular weight of 300.34 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 133268723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).