2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid

C16H19N3O5 — CID 91793081

IUPAC2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1COCC[C@H]1NC(=O)Cc1cnc2ccccn12
InChIInChI=1S/C16H19N3O5/c20-15(7-11-8-17-14-3-1-2-5-19(11)14)18-12-4-6-23-9-13(12)24-10-16(21)22/h1-3,5,8,12-13H,4,6-7,9-10H2,(H,18,20)(H,21,22)/t12-,13-/m1/s1
InChIKeyAJSZNRCXDHROTL-CHWSQXEVSA-N
MW333.34 g/mol
LogP0.25
Rot. Bonds6

About 2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid

2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid (PubChem CID 91793081) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid
PubChem CID91793081
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1COCC[C@H]1NC(=O)Cc1cnc2ccccn12
InChIInChI=1S/C16H19N3O5/c20-15(7-11-8-17-14-3-1-2-5-19(11)14)18-12-4-6-23-9-13(12)24-10-16(21)22/h1-3,5,8,12-13H,4,6-7,9-10H2,(H,18,20)(H,21,22)/t12-,13-/m1/s1
InChIKeyAJSZNRCXDHROTL-CHWSQXEVSA-N
XLogP0.25
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid (CID 91793081) is 2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid is O=C(O)CO[C@@H]1COCC[C@H]1NC(=O)Cc1cnc2ccccn12.
What is the InChIKey of 2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid?
The InChIKey is AJSZNRCXDHROTL-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19N3O5/c20-15(7-11-8-17-14-3-1-2-5-19(11)14)18-12-4-6-23-9-13(12)24-10-16(21)22/h1-3,5,8,12-13H,4,6-7,9-10H2,(H,18,20)(H,21,22)/t12-,13-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid has a molecular weight of 333.34 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91793081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).