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

C18H25NO5 — CID 119212286

IUPAC3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
SMILESCc1ccc(OCC(=O)N(CCC(=O)O)C2CCOCC2)cc1C
InChIInChI=1S/C18H25NO5/c1-13-3-4-16(11-14(13)2)24-12-17(20)19(8-5-18(21)22)15-6-9-23-10-7-15/h3-4,11,15H,5-10,12H2,1-2H3,(H,21,22)
InChIKeyPNCFUGQCLKWREH-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.16
Rot. Bonds7

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

3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 119212286) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID119212286
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
SMILESCc1ccc(OCC(=O)N(CCC(=O)O)C2CCOCC2)cc1C
InChIInChI=1S/C18H25NO5/c1-13-3-4-16(11-14(13)2)24-12-17(20)19(8-5-18(21)22)15-6-9-23-10-7-15/h3-4,11,15H,5-10,12H2,1-2H3,(H,21,22)
InChIKeyPNCFUGQCLKWREH-UHFFFAOYSA-N
XLogP2.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212252
3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146346
3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
CID 125150239
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]-(oxan-4-yl)amino]acetic acid
CID 119211275
2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid
CID 119231891
3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 60843698
3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid
CID 122146320
3-[[2-(4-methoxy-3-methylphenoxy)acetyl]-methylamino]propanoic acid
CID 119362855
3-[(2-methylfuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212251
2-[[2-(2-methoxy-4-methylphenoxy)acetyl]-(oxan-4-yl)amino]acetic acid
CID 119211212
2-(3,4-dimethylphenoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104957304
2-(3,4-dimethylphenoxy)-N-morpholin-4-ylacetamide
CID 17443595

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid (CID 119212286) is 3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid is Cc1ccc(OCC(=O)N(CCC(=O)O)C2CCOCC2)cc1C.
What is the InChIKey of 3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is PNCFUGQCLKWREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-13-3-4-16(11-14(13)2)24-12-17(20)19(8-5-18(21)22)15-6-9-23-10-7-15/h3-4,11,15H,5-10,12H2,1-2H3,(H,21,22).
What are the key properties of 3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid?
3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 119212286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).