4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid

C19H27NO5 — CID 120690092

IUPAC4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid
SMILESCCC(CC(=O)NCC1(C(=O)O)CCOCC1)c1ccc(OC)cc1
InChIInChI=1S/C19H27NO5/c1-3-14(15-4-6-16(24-2)7-5-15)12-17(21)20-13-19(18(22)23)8-10-25-11-9-19/h4-7,14H,3,8-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyKQJHXERWYOYWTP-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.58
Rot. Bonds8

About 4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid

4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 120690092) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid
PubChem CID120690092
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid
SMILESCCC(CC(=O)NCC1(C(=O)O)CCOCC1)c1ccc(OC)cc1
InChIInChI=1S/C19H27NO5/c1-3-14(15-4-6-16(24-2)7-5-15)12-17(21)20-13-19(18(22)23)8-10-25-11-9-19/h4-7,14H,3,8-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyKQJHXERWYOYWTP-UHFFFAOYSA-N
XLogP2.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120690089
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
N-[1-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)pentanamide
CID 110008578
4-[3-(4-methoxyphenyl)pentanoylamino]butanoic acid
CID 120684451
3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid
CID 120687909
4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
CID 120542139
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542726
4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542342
4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543228
1-[[2-(4-methoxyphenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449554
4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541842

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid (CID 120690092) is 4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid is CCC(CC(=O)NCC1(C(=O)O)CCOCC1)c1ccc(OC)cc1.
What is the InChIKey of 4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is KQJHXERWYOYWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-3-14(15-4-6-16(24-2)7-5-15)12-17(21)20-13-19(18(22)23)8-10-25-11-9-19/h4-7,14H,3,8-13H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid?
4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120690092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).