4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid

C20H29NO5 — CID 120542344

IUPAC4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C(C)C)cc1OC(C)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C20H29NO5/c1-13(2)16-6-5-14(3)17(11-16)26-15(4)18(22)21-12-20(19(23)24)7-9-25-10-8-20/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyAVUOJYLTVCDERE-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.88
Rot. Bonds7

About 4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid

4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 120542344) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid
PubChem CID120542344
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C(C)C)cc1OC(C)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C20H29NO5/c1-13(2)16-6-5-14(3)17(11-16)26-15(4)18(22)21-12-20(19(23)24)7-9-25-10-8-20/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyAVUOJYLTVCDERE-UHFFFAOYSA-N
XLogP2.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

N-[2-(ethylamino)ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide;hydrochloride
CID 119508717
N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 47115044
4-[[2-[(3-methoxyphenyl)methoxy]propanoylamino]methyl]oxane-4-carboxylic acid
CID 120541639
4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542342
1-[[2-(4-methoxyphenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449554
methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate
CID 55775399
2-(2-methyl-5-propan-2-ylphenoxy)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119513940
1-[[2-(4-chlorophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449352
1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242747
4-[[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541625
2-(2-methyl-5-propan-2-ylphenoxy)-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119537381
1-[[2-(2-fluorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545014

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid (CID 120542344) is 4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid is Cc1ccc(C(C)C)cc1OC(C)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is AVUOJYLTVCDERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-13(2)16-6-5-14(3)17(11-16)26-15(4)18(22)21-12-20(19(23)24)7-9-25-10-8-20/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid?
4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).