(2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

C13H11F2N3O4S — CID 7502491

IUPAC(2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESC[C@H](Sc1nnc(CNC(=O)c2c(F)cccc2F)o1)C(=O)O
InChIInChI=1S/C13H11F2N3O4S/c1-6(12(20)21)23-13-18-17-9(22-13)5-16-11(19)10-7(14)3-2-4-8(10)15/h2-4,6H,5H2,1H3,(H,16,19)(H,20,21)/t6-/m0/s1
InChIKeyBQTXARGVPQHSLQ-LURJTMIESA-N
MW343.31 g/mol
LogP1.84
Rot. Bonds6

About (2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

(2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 7502491) has the molecular formula C13H11F2N3O4S and a molecular weight of 343.31 g/mol. Its IUPAC name is (2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID7502491
Molecular FormulaC13H11F2N3O4S
Molecular Weight343.31 g/mol
Exact Mass343.04
IUPAC Name(2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESC[C@H](Sc1nnc(CNC(=O)c2c(F)cccc2F)o1)C(=O)O
InChIInChI=1S/C13H11F2N3O4S/c1-6(12(20)21)23-13-18-17-9(22-13)5-16-11(19)10-7(14)3-2-4-8(10)15/h2-4,6H,5H2,1H3,(H,16,19)(H,20,21)/t6-/m0/s1
InChIKeyBQTXARGVPQHSLQ-LURJTMIESA-N
XLogP1.84
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 7502478
ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 7502485
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 7502261
N-[(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-2,6-difluorobenzamide
CID 7502437
2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502466
N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
CID 18562132
methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 44921321
ethyl (2S)-2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502187
2,6-difluoro-N-[[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502463
2,6-difluoro-N-[[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205306
2-chloro-6-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 110318346
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 7502491) is (2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is C[C@H](Sc1nnc(CNC(=O)c2c(F)cccc2F)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is BQTXARGVPQHSLQ-LURJTMIESA-N. The full InChI is InChI=1S/C13H11F2N3O4S/c1-6(12(20)21)23-13-18-17-9(22-13)5-16-11(19)10-7(14)3-2-4-8(10)15/h2-4,6H,5H2,1H3,(H,16,19)(H,20,21)/t6-/m0/s1.
What are the key properties of (2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
(2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 343.31 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 7502491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).