2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid

C10H15N3O4 — CID 119136385

IUPAC2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid
SMILESCC(C)c1noc(CCC(=O)NCC(=O)O)n1
InChIInChI=1S/C10H15N3O4/c1-6(2)10-12-8(17-13-10)4-3-7(14)11-5-9(15)16/h6H,3-5H2,1-2H3,(H,11,14)(H,15,16)
InChIKeyPSQSXCRIUOQELT-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.33
Rot. Bonds6

About 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid

2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid (PubChem CID 119136385) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid
PubChem CID119136385
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid
SMILESCC(C)c1noc(CCC(=O)NCC(=O)O)n1
InChIInChI=1S/C10H15N3O4/c1-6(2)10-12-8(17-13-10)4-3-7(14)11-5-9(15)16/h6H,3-5H2,1-2H3,(H,11,14)(H,15,16)
InChIKeyPSQSXCRIUOQELT-UHFFFAOYSA-N
XLogP0.33
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-hydroxybutyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 111433361
(2R)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
CID 119244349
N-(3-aminobutyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide;hydrochloride
CID 119496886
N-(3-hydroxy-4-methylpentyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 111461301
(2R)-3-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoic acid
CID 119368745
4-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119188464
N-[(4-chlorophenyl)methyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 38767491
N-(3-hydroxypropyl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 110893892
N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pentanamide
CID 60590938
3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119511913
N-(3-hydroxybutyl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 111429116
N-(1-adamantyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39877535

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid?
The IUPAC name of 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid (CID 119136385) is 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid?
The canonical SMILES for 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid is CC(C)c1noc(CCC(=O)NCC(=O)O)n1.
What is the InChIKey of 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid?
The InChIKey is PSQSXCRIUOQELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-6(2)10-12-8(17-13-10)4-3-7(14)11-5-9(15)16/h6H,3-5H2,1-2H3,(H,11,14)(H,15,16).
What are the key properties of 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid?
2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid has a molecular weight of 241.25 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]acetic acid is sourced from PubChem (CID 119136385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).