2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid

C12H19N3O4 — CID 65218977

IUPAC2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CCc1nc(C)no1)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-3-4-9(12(17)18)7-13-10(16)5-6-11-14-8(2)15-19-11/h9H,3-7H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyBQRVJWGBQPSBNQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.93
Rot. Bonds8

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

2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid (PubChem CID 65218977) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid
PubChem CID65218977
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CCc1nc(C)no1)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-3-4-9(12(17)18)7-13-10(16)5-6-11-14-8(2)15-19-11/h9H,3-7H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyBQRVJWGBQPSBNQ-UHFFFAOYSA-N
XLogP0.93
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 106420645
N-(2-ethylbutyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 113232050
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid
CID 119254469
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]hexanoic acid
CID 43469726
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103726364
N-(2-hydroxy-4-methylpentyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 103771595
4-methyl-2-[[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]amino]methyl]pentanoic acid
CID 119253072
ethyl (2S)-2-(2-adamantyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate
CID 124888384
2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid
CID 65219639
(2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 61154132
4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid
CID 119168608
3-hydroxy-3-methyl-4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoic acid
CID 66002123

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid (CID 65218977) is 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid is CCCC(CNC(=O)CCc1nc(C)no1)C(=O)O.
What is the InChIKey of 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid?
The InChIKey is BQRVJWGBQPSBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-4-9(12(17)18)7-13-10(16)5-6-11-14-8(2)15-19-11/h9H,3-7H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid?
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid is sourced from PubChem (CID 65218977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).