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

C12H12BrN3O3S — CID 107773667

IUPAC(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
SMILESN[C@H](CSCc1nc(-c2cccc(Br)c2)no1)C(=O)O
InChIInChI=1S/C12H12BrN3O3S/c13-8-3-1-2-7(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)/t9-/m1/s1
InChIKeyXOCILPWLFHCBLK-SECBINFHSA-N
MW358.22 g/mol
LogP2.14
Rot. Bonds6

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

(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid (PubChem CID 107773667) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
PubChem CID107773667
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Name(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
SMILESN[C@H](CSCc1nc(-c2cccc(Br)c2)no1)C(=O)O
InChIInChI=1S/C12H12BrN3O3S/c13-8-3-1-2-7(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)/t9-/m1/s1
InChIKeyXOCILPWLFHCBLK-SECBINFHSA-N
XLogP2.14
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid with MolForge

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Related Compounds

2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385553
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid
CID 105354075
2-amino-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385560
(2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 61141918
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348158
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471110
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326
2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid
CID 43386022
2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132673739
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide
CID 50874702

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid (CID 107773667) is (2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid is N[C@H](CSCc1nc(-c2cccc(Br)c2)no1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The InChIKey is XOCILPWLFHCBLK-SECBINFHSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c13-8-3-1-2-7(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)/t9-/m1/s1.
What are the key properties of (2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid has a molecular weight of 358.22 g/mol, XLogP of 2.14, 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-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 107773667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).