2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid

C13H19NO4 — CID 79807068

IUPAC2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)CCc1ccco1)C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-13(4-2,12(16)17)14-11(15)8-7-10-6-5-9-18-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVAZJMJHZKIPKKY-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.97
Rot. Bonds7

About 2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid

2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid (PubChem CID 79807068) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid
PubChem CID79807068
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)CCc1ccco1)C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-13(4-2,12(16)17)14-11(15)8-7-10-6-5-9-18-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVAZJMJHZKIPKKY-UHFFFAOYSA-N
XLogP1.97
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-3-(furan-2-yl)propanamide
CID 60690706
N-(1-amino-2-methylpropan-2-yl)-3-(furan-2-yl)propanamide
CID 63193685
3-(furan-2-yl)-N-(1-hydroxy-2-phenylpropan-2-yl)propanamide
CID 105058834
2-ethyl-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 79803984
2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid
CID 115341581
3-(furan-2-yl)-N-(2-oxopropyl)propanamide
CID 64996773
N-(2-ethylbutyl)-3-(furan-2-yl)propanamide
CID 115612823
2-[3-(furan-2-yl)propanoylamino]-3-methylbutanoic acid
CID 43183392
2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid
CID 43183434
3-(furan-2-yl)-N-[(2R)-2-hydroxypropyl]propanamide
CID 83032070
6-(furan-2-yl)hexane-2,4-dione
CID 155288881
N-(2-aminoethyl)-3-(furan-2-yl)propanamide
CID 28779702

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid (CID 79807068) is 2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid is CCC(CC)(NC(=O)CCc1ccco1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid?
The InChIKey is VAZJMJHZKIPKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-13(4-2,12(16)17)14-11(15)8-7-10-6-5-9-18-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid?
2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 79807068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).