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

C12H13N3O3S — CID 64917118

IUPAC2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
SMILESCC(CSCc1nc(-c2ccccn2)no1)C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-8(12(16)17)6-19-7-10-14-11(15-18-10)9-4-2-3-5-13-9/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyOJTDNIPLYXLPLI-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.09
Rot. Bonds6

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

2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 64917118) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID64917118
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
SMILESCC(CSCc1nc(-c2ccccn2)no1)C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-8(12(16)17)6-19-7-10-14-11(15-18-10)9-4-2-3-5-13-9/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyOJTDNIPLYXLPLI-UHFFFAOYSA-N
XLogP2.09
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 81223443
(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875727
4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine
CID 66235085
(2R)-4-methyl-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119363928
methyl 2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79474815
4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345489
5-(3-methylbutyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 154530032
1,1,1-trifluoro-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63346832
N-methylsulfonyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 47269714
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol
CID 79681915
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride
CID 119608011
(3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 97337273

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid (CID 64917118) is 2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid is CC(CSCc1nc(-c2ccccn2)no1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is OJTDNIPLYXLPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8(12(16)17)6-19-7-10-14-11(15-18-10)9-4-2-3-5-13-9/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.09, 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-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 64917118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).