3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid

C9H15N3O3 — CID 60840191

IUPAC3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1ncon1
InChIInChI=1S/C9H15N3O3/c1-7(2)12(4-3-9(13)14)5-8-10-6-15-11-8/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyTYVVCKLHZCXZPS-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.75
Rot. Bonds6

About 3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid

3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid (PubChem CID 60840191) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid
PubChem CID60840191
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1ncon1
InChIInChI=1S/C9H15N3O3/c1-7(2)12(4-3-9(13)14)5-8-10-6-15-11-8/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyTYVVCKLHZCXZPS-UHFFFAOYSA-N
XLogP0.75
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,4-Oxadiazole-3-acetic acid
CID 22315337
2-(1,2,4-Oxadiazol-3-yl)propanoic acid
CID 145669557
3-(1,2,4-Oxadiazol-3-ylmethylamino)propanoic acid
CID 43466754
3-[4-(1,2,4-Oxadiazol-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 43522479
3-[Propan-2-yl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid
CID 54959301
3-[Cyclopropyl-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid
CID 54959732
3-[(5-Ethyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]propanoic acid
CID 54959733
2-[4-(1,2,4-Oxadiazol-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 55057689
3-[Ethyl-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]amino]butanoic acid
CID 55124057
4-[1,2,4-Oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid
CID 60832989
2-[Butan-2-yl(1,2,4-oxadiazol-3-ylmethyl)amino]acetic acid
CID 60833259
3-[Tert-butyl(1,2,4-oxadiazol-3-ylmethyl)amino]propanoic acid
CID 60833660

Frequently Asked Questions

What is the IUPAC name of 3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid (CID 60840191) is 3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)Cc1ncon1.
What is the InChIKey of 3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid?
The InChIKey is TYVVCKLHZCXZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-7(2)12(4-3-9(13)14)5-8-10-6-15-11-8/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid?
3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 60840191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).