2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid

C9H14N4O4 — CID 106404376

IUPAC2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(CNC(=O)NCCc1ncon1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-6(8(14)15)4-11-9(16)10-3-2-7-12-5-17-13-7/h5-6H,2-4H2,1H3,(H,14,15)(H2,10,11,16)
InChIKeyZXRLEFHWBAIDLD-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.37
Rot. Bonds6

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

2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 106404376) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid
PubChem CID106404376
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(CNC(=O)NCCc1ncon1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-6(8(14)15)4-11-9(16)10-3-2-7-12-5-17-13-7/h5-6H,2-4H2,1H3,(H,14,15)(H2,10,11,16)
InChIKeyZXRLEFHWBAIDLD-UHFFFAOYSA-N
XLogP-0.37
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid (CID 106404376) is 2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid is CC(CNC(=O)NCCc1ncon1)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is ZXRLEFHWBAIDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-6(8(14)15)4-11-9(16)10-3-2-7-12-5-17-13-7/h5-6H,2-4H2,1H3,(H,14,15)(H2,10,11,16).
What are the key properties of 2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid?
2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106404376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).