5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid

C18H21NO5 — CID 119246296

IUPAC5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid
SMILESCC(Oc1cccc(C(C)C)c1)C(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C18H21NO5/c1-11(2)13-5-4-6-14(9-13)23-12(3)17(20)19-10-15-7-8-16(24-15)18(21)22/h4-9,11-12H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyWWJUQGUCDBDELQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.18
Rot. Bonds7

About 5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid

5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid (PubChem CID 119246296) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid
PubChem CID119246296
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid
SMILESCC(Oc1cccc(C(C)C)c1)C(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C18H21NO5/c1-11(2)13-5-4-6-14(9-13)23-12(3)17(20)19-10-15-7-8-16(24-15)18(21)22/h4-9,11-12H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyWWJUQGUCDBDELQ-UHFFFAOYSA-N
XLogP3.18
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(3-propan-2-ylphenoxy)ethyl]furan-2-carboxylic acid
CID 20988808
5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid
CID 119246213
N-(2-amino-2-phenylethyl)-2-(3-propan-2-ylphenoxy)propanamide
CID 119527740
5-[(3-propan-2-ylphenoxy)methyl]furan-2-carbohydrazide
CID 63577007
N-butan-2-yl-2-(3-propan-2-ylphenoxy)propanamide
CID 134037762
N-(2-amino-2-methylpropyl)-2-(3-propan-2-ylphenoxy)propanamide;hydrochloride
CID 119626548
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(3-propan-2-ylphenoxy)propanamide;hydrochloride
CID 120945285
2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid
CID 119224616
2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698762
(2S)-N-benzyl-2-(4-propan-2-ylphenoxy)propanamide
CID 9239248
N-benzyl-2-[3-(hydroxymethyl)phenoxy]propanamide
CID 109388625
N-(furan-2-ylmethyl)-2-(3-methoxyphenoxy)propanamide
CID 19203901

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid (CID 119246296) is 5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid is CC(Oc1cccc(C(C)C)c1)C(=O)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid?
The InChIKey is WWJUQGUCDBDELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11(2)13-5-4-6-14(9-13)23-12(3)17(20)19-10-15-7-8-16(24-15)18(21)22/h4-9,11-12H,10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid?
5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119246296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).