(2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid

C8H13N3O3S — CID 107773398

IUPAC(2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
SMILESCCc1noc(CSC[C@@H](N)C(=O)O)n1
InChIInChI=1S/C8H13N3O3S/c1-2-6-10-7(14-11-6)4-15-3-5(9)8(12)13/h5H,2-4,9H2,1H3,(H,12,13)/t5-/m1/s1
InChIKeyOBTXLHZTKXSLKT-RXMQYKEDSA-N
MW231.28 g/mol
LogP0.28
Rot. Bonds6

About (2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 107773398) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID107773398
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name(2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
SMILESCCc1noc(CSC[C@@H](N)C(=O)O)n1
InChIInChI=1S/C8H13N3O3S/c1-2-6-10-7(14-11-6)4-15-3-5(9)8(12)13/h5H,2-4,9H2,1H3,(H,12,13)/t5-/m1/s1
InChIKeyOBTXLHZTKXSLKT-RXMQYKEDSA-N
XLogP0.28
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid (CID 107773398) is (2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid is CCc1noc(CSC[C@@H](N)C(=O)O)n1.
What is the InChIKey of (2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is OBTXLHZTKXSLKT-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-2-6-10-7(14-11-6)4-15-3-5(9)8(12)13/h5H,2-4,9H2,1H3,(H,12,13)/t5-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 231.28 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107773398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).