2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid

C9H13F2N3O2S — CID 60929991

IUPAC2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid
SMILESNC(CCSCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C9H13F2N3O2S/c10-9(11)14-3-2-13-7(14)5-17-4-1-6(12)8(15)16/h2-3,6,9H,1,4-5,12H2,(H,15,16)
InChIKeyOGHIXLQOKKVXJE-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.31
Rot. Bonds7

About 2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid

2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid (PubChem CID 60929991) has the molecular formula C9H13F2N3O2S and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid
PubChem CID60929991
Molecular FormulaC9H13F2N3O2S
Molecular Weight265.28 g/mol
Exact Mass265.07
IUPAC Name2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid
SMILESNC(CCSCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C9H13F2N3O2S/c10-9(11)14-3-2-13-7(14)5-17-4-1-6(12)8(15)16/h2-3,6,9H,1,4-5,12H2,(H,15,16)
InChIKeyOGHIXLQOKKVXJE-UHFFFAOYSA-N
XLogP1.31
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid (CID 60929991) is 2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid is NC(CCSCc1nccn1C(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is OGHIXLQOKKVXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2S/c10-9(11)14-3-2-13-7(14)5-17-4-1-6(12)8(15)16/h2-3,6,9H,1,4-5,12H2,(H,15,16).
What are the key properties of 2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid?
2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 265.28 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 60929991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).