2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid

C12H18N6O3 — CID 116735035

IUPAC2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid
SMILESCC(C)(C)c1nc(Cn2cc(CC(N)C(=O)O)nn2)no1
InChIInChI=1S/C12H18N6O3/c1-12(2,3)11-14-9(16-21-11)6-18-5-7(15-17-18)4-8(13)10(19)20/h5,8H,4,6,13H2,1-3H3,(H,19,20)
InChIKeyYGBMMQPWFGKJKX-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.04
Rot. Bonds5

About 2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid (PubChem CID 116735035) has the molecular formula C12H18N6O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid
PubChem CID116735035
Molecular FormulaC12H18N6O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Name2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid
SMILESCC(C)(C)c1nc(Cn2cc(CC(N)C(=O)O)nn2)no1
InChIInChI=1S/C12H18N6O3/c1-12(2,3)11-14-9(16-21-11)6-18-5-7(15-17-18)4-8(13)10(19)20/h5,8H,4,6,13H2,1-3H3,(H,19,20)
InChIKeyYGBMMQPWFGKJKX-UHFFFAOYSA-N
XLogP-0.04
TPSA132.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid with MolForge

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Related Compounds

2-amino-3-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]propanoic acid
CID 116734983
N-[[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66194073
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-amine
CID 79530367
2-amino-3-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propanoic acid
CID 116734975
N-[[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]-2,6-dimethylaniline
CID 154740339
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
2-amino-3-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]propanoic acid
CID 116735088
2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 116735055
2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
CID 116735139
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 116734992

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid (CID 116735035) is 2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid is CC(C)(C)c1nc(Cn2cc(CC(N)C(=O)O)nn2)no1.
What is the InChIKey of 2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is YGBMMQPWFGKJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3/c1-12(2,3)11-14-9(16-21-11)6-18-5-7(15-17-18)4-8(13)10(19)20/h5,8H,4,6,13H2,1-3H3,(H,19,20).
What are the key properties of 2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).