2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid

C18H25NO5 — CID 75429127

IUPAC2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid
SMILESCCOc1ccccc1CCC(=O)NC1(CC(=O)O)CCOCC1
InChIInChI=1S/C18H25NO5/c1-2-24-15-6-4-3-5-14(15)7-8-16(20)19-18(13-17(21)22)9-11-23-12-10-18/h3-6H,2,7-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyMLKRFGZOQNWDDN-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.16
Rot. Bonds8

About 2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid

2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid (PubChem CID 75429127) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid
PubChem CID75429127
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid
SMILESCCOc1ccccc1CCC(=O)NC1(CC(=O)O)CCOCC1
InChIInChI=1S/C18H25NO5/c1-2-24-15-6-4-3-5-14(15)7-8-16(20)19-18(13-17(21)22)9-11-23-12-10-18/h3-6H,2,7-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyMLKRFGZOQNWDDN-UHFFFAOYSA-N
XLogP2.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethoxyphenyl)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115877597
2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 119215227
2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid
CID 119215592
2-[4-[(3,4-diethoxybenzoyl)amino]oxan-4-yl]acetic acid
CID 119214727
2-[4-[(4-methyl-4-phenylpentanoyl)amino]oxan-4-yl]acetic acid
CID 120521448
3-[3-(2-ethoxyphenyl)propanoylamino]propanoic acid
CID 43170647
4-(aminomethyl)-N-[2-(2-ethoxyphenyl)ethyl]oxane-4-carboxamide
CID 120930913
N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide
CID 106300831
N-[3-(2-amino-2-oxoethyl)oxetan-3-yl]-3-(2-methoxyphenyl)propanamide
CID 112533582
2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid
CID 119214884
4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid
CID 115291472
2-[4-[3-(naphthalene-2-carbonylamino)propanoylamino]oxan-4-yl]acetic acid
CID 119214636

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid (CID 75429127) is 2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid is CCOc1ccccc1CCC(=O)NC1(CC(=O)O)CCOCC1.
What is the InChIKey of 2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid?
The InChIKey is MLKRFGZOQNWDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-2-24-15-6-4-3-5-14(15)7-8-16(20)19-18(13-17(21)22)9-11-23-12-10-18/h3-6H,2,7-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid?
2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid is sourced from PubChem (CID 75429127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).