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

C12H12ClN3O3S — CID 61141918

IUPAC(2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1nc(-c2ccccc2Cl)no1)C(=O)O
InChIInChI=1S/C12H12ClN3O3S/c13-8-4-2-1-3-7(8)11-15-10(19-16-11)6-20-5-9(14)12(17)18/h1-4,9H,5-6,14H2,(H,17,18)/t9-/m0/s1
InChIKeySLIWUKOOVKTDDL-VIFPVBQESA-N
MW313.77 g/mol
LogP2.04
Rot. Bonds6

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

(2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid (PubChem CID 61141918) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is (2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
PubChem CID61141918
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name(2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1nc(-c2ccccc2Cl)no1)C(=O)O
InChIInChI=1S/C12H12ClN3O3S/c13-8-4-2-1-3-7(8)11-15-10(19-16-11)6-20-5-9(14)12(17)18/h1-4,9H,5-6,14H2,(H,17,18)/t9-/m0/s1
InChIKeySLIWUKOOVKTDDL-VIFPVBQESA-N
XLogP2.04
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid (CID 61141918) is (2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid is N[C@@H](CSCc1nc(-c2ccccc2Cl)no1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The InChIKey is SLIWUKOOVKTDDL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c13-8-4-2-1-3-7(8)11-15-10(19-16-11)6-20-5-9(14)12(17)18/h1-4,9H,5-6,14H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid has a molecular weight of 313.77 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 61141918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).