2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid

C14H15N3O4S — CID 3046121

IUPAC2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid
SMILESCC(SCc1nc(-c2ccccc2)no1)C(=O)NCC(=O)O
InChIInChI=1S/C14H15N3O4S/c1-9(14(20)15-7-12(18)19)22-8-11-16-13(17-21-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyRVINKJMACQUZPK-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.56
Rot. Bonds7

About 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid

2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid (PubChem CID 3046121) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid
PubChem CID3046121
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid
SMILESCC(SCc1nc(-c2ccccc2)no1)C(=O)NCC(=O)O
InChIInChI=1S/C14H15N3O4S/c1-9(14(20)15-7-12(18)19)22-8-11-16-13(17-21-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyRVINKJMACQUZPK-UHFFFAOYSA-N
XLogP1.56
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid (CID 3046121) is 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid is CC(SCc1nc(-c2ccccc2)no1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid?
The InChIKey is RVINKJMACQUZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-9(14(20)15-7-12(18)19)22-8-11-16-13(17-21-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid?
2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid has a molecular weight of 321.36 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetic acid is sourced from PubChem (CID 3046121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).