2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid

C7H11N3O3S — CID 60929998

IUPAC2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid
SMILESNC(CCSCc1ncon1)C(=O)O
InChIInChI=1S/C7H11N3O3S/c8-5(7(11)12)1-2-14-3-6-9-4-13-10-6/h4-5H,1-3,8H2,(H,11,12)
InChIKeyDXFJOQRFAXEKPK-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.10
Rot. Bonds6

About 2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid

2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid (PubChem CID 60929998) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid
PubChem CID60929998
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid
SMILESNC(CCSCc1ncon1)C(=O)O
InChIInChI=1S/C7H11N3O3S/c8-5(7(11)12)1-2-14-3-6-9-4-13-10-6/h4-5H,1-3,8H2,(H,11,12)
InChIKeyDXFJOQRFAXEKPK-UHFFFAOYSA-N
XLogP0.10
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.10
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid (CID 60929998) is 2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid is NC(CCSCc1ncon1)C(=O)O.
What is the InChIKey of 2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid?
The InChIKey is DXFJOQRFAXEKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S/c8-5(7(11)12)1-2-14-3-6-9-4-13-10-6/h4-5H,1-3,8H2,(H,11,12).
What are the key properties of 2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid?
2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid has a molecular weight of 217.25 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 60929998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).