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

C13H23N3O3 — CID 55122801

IUPAC3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid
SMILESCCN(Cc1noc(CC(C)C)n1)C(C)CC(=O)O
InChIInChI=1S/C13H23N3O3/c1-5-16(10(4)7-13(17)18)8-11-14-12(19-15-11)6-9(2)3/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeyLYVWYUAWMIRQLV-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.95
Rot. Bonds8

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

3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid (PubChem CID 55122801) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid
PubChem CID55122801
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid
SMILESCCN(Cc1noc(CC(C)C)n1)C(C)CC(=O)O
InChIInChI=1S/C13H23N3O3/c1-5-16(10(4)7-13(17)18)8-11-14-12(19-15-11)6-9(2)3/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeyLYVWYUAWMIRQLV-UHFFFAOYSA-N
XLogP1.95
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid
CID 46995340
2-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-2-methylpropanoic acid
CID 62820805
2-[methyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]propanoic acid
CID 62637246
3-[ethyl(1,2,4-oxadiazol-3-ylmethyl)amino]butanoic acid
CID 62825864
3-[ethyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]butanoic acid
CID 62828358
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid
CID 54899106
3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid
CID 62852599
N-methyl-3-[[methyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 91833131
2-[butan-2-yl-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
CID 60834394
N-ethyl-1-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-5-phenylpyrrole-2-carboxamide
CID 77094118
2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid
CID 46993302
3-[ethyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]butanoic acid
CID 62825872

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid (CID 55122801) is 3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid is CCN(Cc1noc(CC(C)C)n1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid?
The InChIKey is LYVWYUAWMIRQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-5-16(10(4)7-13(17)18)8-11-14-12(19-15-11)6-9(2)3/h9-10H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid?
3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid has a molecular weight of 269.34 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid is sourced from PubChem (CID 55122801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).