2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid

C17H23NO5 — CID 91784519

IUPAC2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid
SMILESCc1ccccc1CCC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)O
InChIInChI=1S/C17H23NO5/c1-12-4-2-3-5-13(12)6-7-16(19)18-14-8-9-22-10-15(14)23-11-17(20)21/h2-5,14-15H,6-11H2,1H3,(H,18,19)(H,20,21)/t14-,15-/m1/s1
InChIKeyKIUDDYPCLJSLQO-HUUCEWRRSA-N
MW321.37 g/mol
LogP1.30
Rot. Bonds7

About 2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid

2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid (PubChem CID 91784519) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid
PubChem CID91784519
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid
SMILESCc1ccccc1CCC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)O
InChIInChI=1S/C17H23NO5/c1-12-4-2-3-5-13(12)6-7-16(19)18-14-8-9-22-10-15(14)23-11-17(20)21/h2-5,14-15H,6-11H2,1H3,(H,18,19)(H,20,21)/t14-,15-/m1/s1
InChIKeyKIUDDYPCLJSLQO-HUUCEWRRSA-N
XLogP1.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid (CID 91784519) is 2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid is Cc1ccccc1CCC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)O.
What is the InChIKey of 2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid?
The InChIKey is KIUDDYPCLJSLQO-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12-4-2-3-5-13(12)6-7-16(19)18-14-8-9-22-10-15(14)23-11-17(20)21/h2-5,14-15H,6-11H2,1H3,(H,18,19)(H,20,21)/t14-,15-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid has a molecular weight of 321.37 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91784519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).