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

C15H17N3O4 — CID 119254469

IUPAC3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid
SMILESCc1noc(CCC(=O)NCC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C15H17N3O4/c1-10-17-14(22-18-10)8-7-13(19)16-9-12(15(20)21)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,19)(H,20,21)
InChIKeyHFXKVCDYJJESEE-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.30
Rot. Bonds7

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

3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid (PubChem CID 119254469) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid
PubChem CID119254469
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid
SMILESCc1noc(CCC(=O)NCC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C15H17N3O4/c1-10-17-14(22-18-10)8-7-13(19)16-9-12(15(20)21)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,19)(H,20,21)
InChIKeyHFXKVCDYJJESEE-UHFFFAOYSA-N
XLogP1.30
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid
CID 106416924
N-(2-hydroxy-2-naphthalen-2-ylethyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 111112198
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 86917615
N-(2-ethylbutyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 113232050
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid
CID 65218977
N-(2-hydroxy-4-methylpentyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 103771595
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
(2S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-2-phenylacetic acid
CID 119372360
N-(3-hydroxy-3-phenylpropyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 111471932
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 86998505
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103726364
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 86931751

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid (CID 119254469) is 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid is Cc1noc(CCC(=O)NCC(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid?
The InChIKey is HFXKVCDYJJESEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-10-17-14(22-18-10)8-7-13(19)16-9-12(15(20)21)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid?
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).