3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid

C17H23NO5 — CID 119212252

IUPAC3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
SMILESCc1ccccc1OCC(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C17H23NO5/c1-13-4-2-3-5-15(13)23-12-16(19)18(9-6-17(20)21)14-7-10-22-11-8-14/h2-5,14H,6-12H2,1H3,(H,20,21)
InChIKeyDUXSXQJEDAVZML-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.86
Rot. Bonds7

About 3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid

3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 119212252) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID119212252
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
SMILESCc1ccccc1OCC(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C17H23NO5/c1-13-4-2-3-5-15(13)23-12-16(19)18(9-6-17(20)21)14-7-10-22-11-8-14/h2-5,14H,6-12H2,1H3,(H,20,21)
InChIKeyDUXSXQJEDAVZML-UHFFFAOYSA-N
XLogP1.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212286
3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 60843698
3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid
CID 124692265
3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid
CID 122146320
3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid
CID 60826805
3-[[2-(2-cyanophenoxy)acetyl]-cyclopropylamino]propanoic acid
CID 60844199
3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid
CID 154750558
ethyl 2-[cyclopropyl-[2-(2-methylphenoxy)acetyl]amino]acetate
CID 61410246
2-[2-(oxan-4-yl)phenoxy]acetic acid
CID 22246374
3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146346
N-cycloheptyl-N-methyl-2-(2-methylphenoxy)acetamide
CID 55468950
3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 84566682

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid (CID 119212252) is 3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid is Cc1ccccc1OCC(=O)N(CCC(=O)O)C1CCOCC1.
What is the InChIKey of 3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is DUXSXQJEDAVZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-13-4-2-3-5-15(13)23-12-16(19)18(9-6-17(20)21)14-7-10-22-11-8-14/h2-5,14H,6-12H2,1H3,(H,20,21).
What are the key properties of 3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid?
3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 321.37 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 119212252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).