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

C12H12ClN3O3S — CID 43385553

IUPAC2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
SMILESNC(CSCc1nc(-c2ccc(Cl)cc2)no1)C(=O)O
InChIInChI=1S/C12H12ClN3O3S/c13-8-3-1-7(2-4-8)11-15-10(19-16-11)6-20-5-9(14)12(17)18/h1-4,9H,5-6,14H2,(H,17,18)
InChIKeyLGACGYCSYXNXIP-UHFFFAOYSA-N
MW313.77 g/mol
LogP2.04
Rot. Bonds6

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

2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid (PubChem CID 43385553) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
PubChem CID43385553
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
SMILESNC(CSCc1nc(-c2ccc(Cl)cc2)no1)C(=O)O
InChIInChI=1S/C12H12ClN3O3S/c13-8-3-1-7(2-4-8)11-15-10(19-16-11)6-20-5-9(14)12(17)18/h1-4,9H,5-6,14H2,(H,17,18)
InChIKeyLGACGYCSYXNXIP-UHFFFAOYSA-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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Related Compounds

2-amino-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385560
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
CID 66231056
(2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 61141918
(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 107773667
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352628
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenylacetamide
CID 50759748
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 29127086
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide
CID 50759756
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 50759800
(2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 107773398
(2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 107773392
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate
CID 77060292

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid (CID 43385553) is 2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid is NC(CSCc1nc(-c2ccc(Cl)cc2)no1)C(=O)O.
What is the InChIKey of 2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The InChIKey is LGACGYCSYXNXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c13-8-3-1-7(2-4-8)11-15-10(19-16-11)6-20-5-9(14)12(17)18/h1-4,9H,5-6,14H2,(H,17,18).
What are the key properties of 2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
2-amino-3-[[3-(4-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 2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43385553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).