2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid

C12H21N3O3 — CID 54899106

IUPAC2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1nc(CC(C)C)no1
InChIInChI=1S/C12H21N3O3/c1-4-5-15(8-12(16)17)7-11-13-10(14-18-11)6-9(2)3/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyZKLPWQFHYALJPI-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.56
Rot. Bonds8

About 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid

2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid (PubChem CID 54899106) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid
PubChem CID54899106
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1nc(CC(C)C)no1
InChIInChI=1S/C12H21N3O3/c1-4-5-15(8-12(16)17)7-11-13-10(14-18-11)6-9(2)3/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyZKLPWQFHYALJPI-UHFFFAOYSA-N
XLogP1.56
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid
CID 79283219
3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid
CID 62852599
1-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropan-2-ol
CID 78962718
2-[butan-2-yl-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
CID 60834394
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]acetic acid
CID 43442230
3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid
CID 55122801
4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-N-propylcyclohexane-1,4-diamine
CID 79117316
2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-propylamino]-N-methylacetamide
CID 114218012
2-[prop-2-enyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]acetic acid
CID 79276734
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 134018549
(2S)-N-cyclopentyl-2-[methyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanamide
CID 95147928
2-[methyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]propanoic acid
CID 62637246

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid?
The IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid (CID 54899106) is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid?
The canonical SMILES for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1nc(CC(C)C)no1.
What is the InChIKey of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid?
The InChIKey is ZKLPWQFHYALJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-4-5-15(8-12(16)17)7-11-13-10(14-18-11)6-9(2)3/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid?
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid has a molecular weight of 255.32 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid is sourced from PubChem (CID 54899106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).