2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid

C17H23NO5 — CID 125131693

IUPAC2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid
SMILESC[C@@H]1CC[C@H](CCC(=O)NCc2cccc(OCC(=O)O)c2)O1
InChIInChI=1S/C17H23NO5/c1-12-5-6-14(23-12)7-8-16(19)18-10-13-3-2-4-15(9-13)22-11-17(20)21/h2-4,9,12,14H,5-8,10-11H2,1H3,(H,18,19)(H,20,21)/t12-,14-/m1/s1
InChIKeyBUXYNPYUGJYDKP-TZMCWYRMSA-N
MW321.37 g/mol
LogP2.11
Rot. Bonds8

About 2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid

2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid (PubChem CID 125131693) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid
PubChem CID125131693
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid
SMILESC[C@@H]1CC[C@H](CCC(=O)NCc2cccc(OCC(=O)O)c2)O1
InChIInChI=1S/C17H23NO5/c1-12-5-6-14(23-12)7-8-16(19)18-10-13-3-2-4-15(9-13)22-11-17(20)21/h2-4,9,12,14H,5-8,10-11H2,1H3,(H,18,19)(H,20,21)/t12-,14-/m1/s1
InChIKeyBUXYNPYUGJYDKP-TZMCWYRMSA-N
XLogP2.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid (CID 125131693) is 2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid is C[C@@H]1CC[C@H](CCC(=O)NCc2cccc(OCC(=O)O)c2)O1.
What is the InChIKey of 2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid?
The InChIKey is BUXYNPYUGJYDKP-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12-5-6-14(23-12)7-8-16(19)18-10-13-3-2-4-15(9-13)22-11-17(20)21/h2-4,9,12,14H,5-8,10-11H2,1H3,(H,18,19)(H,20,21)/t12-,14-/m1/s1.
What are the key properties of 2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid?
2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid has a molecular weight of 321.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 125131693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).