2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid

C10H17N3O3 — CID 43468263

IUPAC2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid
SMILESCCc1noc(CNC(C(=O)O)C(C)C)n1
InChIInChI=1S/C10H17N3O3/c1-4-7-12-8(16-13-7)5-11-9(6(2)3)10(14)15/h6,9,11H,4-5H2,1-3H3,(H,14,15)
InChIKeyGLHMRLKFTJIGNF-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.83
Rot. Bonds6

About 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid

2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid (PubChem CID 43468263) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid
PubChem CID43468263
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid
SMILESCCc1noc(CNC(C(=O)O)C(C)C)n1
InChIInChI=1S/C10H17N3O3/c1-4-7-12-8(16-13-7)5-11-9(6(2)3)10(14)15/h6,9,11H,4-5H2,1-3H3,(H,14,15)
InChIKeyGLHMRLKFTJIGNF-UHFFFAOYSA-N
XLogP0.83
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutan-2-amine
CID 97184939
3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid
CID 54959196
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid
CID 62637255
6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid
CID 65290103
2-cyclopropyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]acetic acid
CID 62696005
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]acetic acid
CID 43442230
(2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 107773398
methyl 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate
CID 60971190
4-[[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532558
(1R)-1-(2-chlorophenyl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 95156109
N-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 63891054
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984320

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid (CID 43468263) is 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid is CCc1noc(CNC(C(=O)O)C(C)C)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is GLHMRLKFTJIGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-4-7-12-8(16-13-7)5-11-9(6(2)3)10(14)15/h6,9,11H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid?
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43468263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).