3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid

C13H17N3O4 — CID 60833607

IUPAC3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1nc(-c2ccco2)no1
InChIInChI=1S/C13H17N3O4/c1-9(2)16(6-5-12(17)18)8-11-14-13(15-20-11)10-4-3-7-19-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyAJFNKKFKZDBORN-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.01
Rot. Bonds7

About 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid

3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid (PubChem CID 60833607) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid
PubChem CID60833607
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1nc(-c2ccco2)no1
InChIInChI=1S/C13H17N3O4/c1-9(2)16(6-5-12(17)18)8-11-14-13(15-20-11)10-4-3-7-19-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyAJFNKKFKZDBORN-UHFFFAOYSA-N
XLogP2.01
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid with MolForge

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Related Compounds

2-[benzyl-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]amino]-3-methylbutan-1-ol
CID 111462171
(2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid
CID 119238162
3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43245014
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 95131588
2-[ethyl-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid
CID 62822562
1-[N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]anilino]propan-2-ol
CID 51106357
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553176
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 46985361
methyl 3-[benzyl-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
CID 55554526
N-(1-aminopropan-2-yl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
CID 119582562
3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-(2-hydroxyethyl)amino]propan-1-ol
CID 111112532
N-(3-amino-4-methylpentyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
CID 119658647

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid (CID 60833607) is 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)Cc1nc(-c2ccco2)no1.
What is the InChIKey of 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid?
The InChIKey is AJFNKKFKZDBORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9(2)16(6-5-12(17)18)8-11-14-13(15-20-11)10-4-3-7-19-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid?
3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid has a molecular weight of 279.30 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60833607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).