2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid

C17H23NO4 — CID 120688056

IUPAC2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)CC2CCCCO2)cc1
InChIInChI=1S/C17H23NO4/c1-17(2,16(20)21)12-6-8-13(9-7-12)18-15(19)11-14-5-3-4-10-22-14/h6-9,14H,3-5,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUJTWDAWHDTVMOM-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.95
Rot. Bonds5

About 2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid

2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid (PubChem CID 120688056) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid
PubChem CID120688056
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)CC2CCCCO2)cc1
InChIInChI=1S/C17H23NO4/c1-17(2,16(20)21)12-6-8-13(9-7-12)18-15(19)11-14-5-3-4-10-22-14/h6-9,14H,3-5,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUJTWDAWHDTVMOM-UHFFFAOYSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxan-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110423473
2-[4-[(2-cyclopropylacetyl)amino]phenyl]-2-methylpropanoic acid
CID 80554847
3-[[4-[[2-(oxan-2-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 120687029
N-(4-ethylphenyl)-2-(oxolan-2-yl)acetamide
CID 110696629
N-[4-[(cyclopropylamino)methyl]phenyl]-2-(oxan-2-yl)acetamide
CID 106910580
N-[4-(dimethylamino)phenyl]-2-(oxolan-2-yl)acetamide
CID 110696648
2-(oxan-2-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110425035
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(oxan-2-yl)acetamide
CID 110605644
2-fluoro-4-[[2-(oxan-2-yl)acetyl]amino]benzoic acid
CID 107792703
N-(1,3-benzodioxol-5-yl)-2-(oxan-2-yl)acetamide
CID 110426347
N-(6-bromo-3-pyridinyl)-2-(oxan-2-yl)acetamide
CID 110614780
2-methyl-2-[4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]propanoic acid
CID 119254234

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid (CID 120688056) is 2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(NC(=O)CC2CCCCO2)cc1.
What is the InChIKey of 2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is UJTWDAWHDTVMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,16(20)21)12-6-8-13(9-7-12)18-15(19)11-14-5-3-4-10-22-14/h6-9,14H,3-5,10-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid?
2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[2-(oxan-2-yl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120688056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).