3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid

C12H20N4O4 — CID 106420546

IUPAC3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid
SMILESCCN(C(=O)NCCc1nc(C)no1)C(C)CC(=O)O
InChIInChI=1S/C12H20N4O4/c1-4-16(8(2)7-11(17)18)12(19)13-6-5-10-14-9(3)15-20-10/h8H,4-7H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyNQEDJNWXFPPUTD-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.82
Rot. Bonds7

About 3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid

3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid (PubChem CID 106420546) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid
PubChem CID106420546
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid
SMILESCCN(C(=O)NCCc1nc(C)no1)C(C)CC(=O)O
InChIInChI=1S/C12H20N4O4/c1-4-16(8(2)7-11(17)18)12(19)13-6-5-10-14-9(3)15-20-10/h8H,4-7H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyNQEDJNWXFPPUTD-UHFFFAOYSA-N
XLogP0.82
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[methyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]propanoic acid
CID 106420593
2-[tert-butyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]acetic acid
CID 106420555
3-amino-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 103810155
3-(ethylamino)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 106416378
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106420746
2-amino-3-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 103796130
2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 106415376
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid
CID 106414068
2-(aminomethyl)-3-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 107269486
(2S)-4-amino-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106420662
3-(aminomethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pentanamide
CID 106416458
2-cyano-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pentanamide
CID 106417471

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid (CID 106420546) is 3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid is CCN(C(=O)NCCc1nc(C)no1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid?
The InChIKey is NQEDJNWXFPPUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-4-16(8(2)7-11(17)18)12(19)13-6-5-10-14-9(3)15-20-10/h8H,4-7H2,1-3H3,(H,13,19)(H,17,18).
What are the key properties of 3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid?
3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid has a molecular weight of 284.32 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 106420546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).