(2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid

C12H13N3O5 — CID 119238162

IUPAC(2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCc1nc(-c2ccco2)no1)C(=O)O
InChIInChI=1S/C12H13N3O5/c1-7(12(17)18)13-9(16)4-5-10-14-11(15-20-10)8-3-2-6-19-8/h2-3,6-7H,4-5H2,1H3,(H,13,16)(H,17,18)/t7-/m0/s1
InChIKeyJDCUPSNAOZGHAP-ZETCQYMHSA-N
MW279.25 g/mol
LogP0.85
Rot. Bonds6

About (2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid

(2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid (PubChem CID 119238162) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is (2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid
PubChem CID119238162
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name(2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCc1nc(-c2ccco2)no1)C(=O)O
InChIInChI=1S/C12H13N3O5/c1-7(12(17)18)13-9(16)4-5-10-14-11(15-20-10)8-3-2-6-19-8/h2-3,6-7H,4-5H2,1H3,(H,13,16)(H,17,18)/t7-/m0/s1
InChIKeyJDCUPSNAOZGHAP-ZETCQYMHSA-N
XLogP0.85
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119586530
2-[3-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid
CID 119225155
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propanamide
CID 86921929
(2R)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
CID 119369964
3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid
CID 119249678
4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-2-hydroxy-1-phenylethyl]butanamide
CID 100907272
N-(2-anilino-3-methylbutyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55554755
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 42892461
N-(4-ethylphenyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 36705195
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide
CID 36741660
2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243032
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(furan-2-yl)ethyl]propanamide
CID 9482323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid (CID 119238162) is (2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid is C[C@H](NC(=O)CCc1nc(-c2ccco2)no1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid?
The InChIKey is JDCUPSNAOZGHAP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-7(12(17)18)13-9(16)4-5-10-14-11(15-20-10)8-3-2-6-19-8/h2-3,6-7H,4-5H2,1H3,(H,13,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid?
(2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid has a molecular weight of 279.25 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 119238162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).