2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid

C17H19NO5S — CID 119226845

IUPAC2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid
SMILESCSc1ccc(OC(C)C(=O)NCc2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C17H19NO5S/c1-10-15(17(20)21)8-13(22-10)9-18-16(19)11(2)23-12-4-6-14(24-3)7-5-12/h4-8,11H,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyRUKIJUCYMBGETA-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.09
Rot. Bonds7

About 2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid

2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid (PubChem CID 119226845) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid
PubChem CID119226845
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid
SMILESCSc1ccc(OC(C)C(=O)NCc2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C17H19NO5S/c1-10-15(17(20)21)8-13(22-10)9-18-16(19)11(2)23-12-4-6-14(24-3)7-5-12/h4-8,11H,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyRUKIJUCYMBGETA-UHFFFAOYSA-N
XLogP3.09
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2,5-dimethylfuran-3-yl)methyl]-2-phenoxypropanamide
CID 95368385
(2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid
CID 120694625
5-[[2-(4-fluorophenoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221714
5-[[2-(4-methoxyphenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687189
2-methyl-5-[[[(2S,3R)-3-methyl-2-phenylpentanoyl]amino]methyl]furan-3-carboxylic acid
CID 97191871
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfanylphenoxy)propanamide
CID 40817451
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226734
4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid
CID 119168846
2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
CID 119242397
(2R)-N-[(2-methylphenyl)methyl]-2-phenoxypropanamide
CID 41013253
2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
CID 119223994
5-[(4-methoxypentanoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 113382102

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid (CID 119226845) is 2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid is CSc1ccc(OC(C)C(=O)NCc2cc(C(=O)O)c(C)o2)cc1.
What is the InChIKey of 2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid?
The InChIKey is RUKIJUCYMBGETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-10-15(17(20)21)8-13(22-10)9-18-16(19)11(2)23-12-4-6-14(24-3)7-5-12/h4-8,11H,9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119226845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).