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

C12H17N3O4 — CID 43360398

IUPAC2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
SMILESCc1noc(CCC(=O)NC(C)(C(=O)O)C2CC2)n1
InChIInChI=1S/C12H17N3O4/c1-7-13-10(19-15-7)6-5-9(16)14-12(2,11(17)18)8-3-4-8/h8H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyMLBFILHKXYIBBM-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.68
Rot. Bonds6

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

2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid (PubChem CID 43360398) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
PubChem CID43360398
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
SMILESCc1noc(CCC(=O)NC(C)(C(=O)O)C2CC2)n1
InChIInChI=1S/C12H17N3O4/c1-7-13-10(19-15-7)6-5-9(16)14-12(2,11(17)18)8-3-4-8/h8H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyMLBFILHKXYIBBM-UHFFFAOYSA-N
XLogP0.68
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid (CID 43360398) is 2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid is Cc1noc(CCC(=O)NC(C)(C(=O)O)C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid?
The InChIKey is MLBFILHKXYIBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-13-10(19-15-7)6-5-9(16)14-12(2,11(17)18)8-3-4-8/h8H,3-6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid?
2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 43360398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).