2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid

C11H19N3O3S — CID 54933433

IUPAC2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(C)c1noc(CSCCC(N)C(=O)O)n1
InChIInChI=1S/C11H19N3O3S/c1-11(2,3)10-13-8(17-14-10)6-18-5-4-7(12)9(15)16/h7H,4-6,12H2,1-3H3,(H,15,16)
InChIKeyZKJJNDREYCALLP-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.40
Rot. Bonds6

About 2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid

2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid (PubChem CID 54933433) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
PubChem CID54933433
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(C)c1noc(CSCCC(N)C(=O)O)n1
InChIInChI=1S/C11H19N3O3S/c1-11(2,3)10-13-8(17-14-10)6-18-5-4-7(12)9(15)16/h7H,4-6,12H2,1-3H3,(H,15,16)
InChIKeyZKJJNDREYCALLP-UHFFFAOYSA-N
XLogP1.40
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
CID 66113411
(2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 107773392
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-methylpropan-1-amine
CID 66225179
(2S)-2-amino-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 107773398
2-amino-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoic acid
CID 60929999
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 66137827
3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole
CID 97320417
(2R)-2-amino-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 61142370
2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]propanoic acid
CID 116684185
2-amino-4-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
CID 60929875
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
CID 66230933
(2S)-2-amino-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
CID 107773128

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid (CID 54933433) is 2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid is CC(C)(C)c1noc(CSCCC(N)C(=O)O)n1.
What is the InChIKey of 2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid?
The InChIKey is ZKJJNDREYCALLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-11(2,3)10-13-8(17-14-10)6-18-5-4-7(12)9(15)16/h7H,4-6,12H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid?
2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid has a molecular weight of 273.36 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 54933433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).