2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid

C17H23NO5 — CID 164633352

IUPAC2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid
SMILESCC(C)(C(=O)Nc1cccc(OCC(=O)O)c1)[C@@H]1CCCCO1
InChIInChI=1S/C17H23NO5/c1-17(2,14-8-3-4-9-22-14)16(21)18-12-6-5-7-13(10-12)23-11-15(19)20/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyKQACMKDSFTXIMR-AWEZNQCLSA-N
MW321.37 g/mol
LogP2.68
Rot. Bonds6

About 2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid

2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid (PubChem CID 164633352) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid
PubChem CID164633352
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid
SMILESCC(C)(C(=O)Nc1cccc(OCC(=O)O)c1)[C@@H]1CCCCO1
InChIInChI=1S/C17H23NO5/c1-17(2,14-8-3-4-9-22-14)16(21)18-12-6-5-7-13(10-12)23-11-15(19)20/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyKQACMKDSFTXIMR-AWEZNQCLSA-N
XLogP2.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid with MolForge

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Related Compounds

2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid
CID 62678206
2-[3-(cyclohexylcarbamoylamino)phenoxy]acetic acid
CID 61057844
2-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]acetic acid
CID 17297148
2-[3-[(2-cyclohexylacetyl)amino]phenoxy]acetic acid
CID 61058468
2-[3-(tert-butylcarbamoylamino)phenoxy]acetic acid
CID 61057848
2-[3-[3-(oxolan-2-ylmethoxy)propanoylamino]phenoxy]acetic acid
CID 119224790
3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid
CID 136556238
2-[3-[(2-methylpiperidine-1-carbonyl)amino]phenoxy]acetic acid
CID 61186973
2-[3-[[(2R)-oxolane-2-carbonyl]amino]phenoxy]acetate
CID 7126486
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid
CID 120523535
2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid
CID 120523542

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid (CID 164633352) is 2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid is CC(C)(C(=O)Nc1cccc(OCC(=O)O)c1)[C@@H]1CCCCO1.
What is the InChIKey of 2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid?
The InChIKey is KQACMKDSFTXIMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,14-8-3-4-9-22-14)16(21)18-12-6-5-7-13(10-12)23-11-15(19)20/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)(H,19,20)/t14-/m0/s1.
What are the key properties of 2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid?
2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid has a molecular weight of 321.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-methyl-2-[(2S)-oxan-2-yl]propanoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 164633352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).