2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid

C14H16N4O4 — CID 119358642

IUPAC2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCc1nc(-c2ccncc2)no1
InChIInChI=1S/C14H16N4O4/c1-9(14(20)21)18(2)12(19)4-3-11-16-13(17-22-11)10-5-7-15-8-6-10/h5-9H,3-4H2,1-2H3,(H,20,21)
InChIKeyKXSIZAFVOCFJCM-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.00
Rot. Bonds6

About 2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid

2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid (PubChem CID 119358642) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid
PubChem CID119358642
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCc1nc(-c2ccncc2)no1
InChIInChI=1S/C14H16N4O4/c1-9(14(20)21)18(2)12(19)4-3-11-16-13(17-22-11)10-5-7-15-8-6-10/h5-9H,3-4H2,1-2H3,(H,20,21)
InChIKeyKXSIZAFVOCFJCM-UHFFFAOYSA-N
XLogP1.00
TPSA109.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
CID 119369964
N-benzyl-N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46537162
N-benzhydryl-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 46546217
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55491882
N-cyclohexyl-N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51308184
N-methyl-N-[(2-methylphenyl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30533862
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46523344
N-(3-methylbutan-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 43042868
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63347367
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46588539
2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 174569483
N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 95883023

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid (CID 119358642) is 2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)CCc1nc(-c2ccncc2)no1.
What is the InChIKey of 2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid?
The InChIKey is KXSIZAFVOCFJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-9(14(20)21)18(2)12(19)4-3-11-16-13(17-22-11)10-5-7-15-8-6-10/h5-9H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid?
2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid has a molecular weight of 304.31 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 119358642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).