[(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate

C22H23ClFN4O6PS — CID 46928555

About [(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate

[(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate (PubChem CID 46928555) has the molecular formula C22H23ClFN4O6PS and a molecular weight of 556.94 g/mol. Its IUPAC name is [(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate
• PubChem CID: 46928555
• Molecular Formula: C22H23ClFN4O6PS
• Molecular Weight: 556.94 g/mol
• Exact Mass: 556.07
• IUPAC Name: [(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate
• SMILES: CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)[C@H](C)OP(=O)(O)O)cc3Cl)s2)cc1C#N
• InChI: InChI=1S/C22H23ClFN4O6PS/c1-11(2)33-19-5-4-13(6-14(19)9-25)21-27-28-22(36-21)15-7-17(24)20(8-16(15)23)32-10-18(26)12(3)34-35(29,30)31/h4-8,11-12,18H,10,26H2,1-3H3,(H2,29,30,31)/t12-,18-/m0/s1
• InChIKey: UJJUFARLSFAQFL-SGTLLEGYSA-N
• XLogP: 4.53
• TPSA: 160.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.94
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate (CID 46928555) is [(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)[C@H](C)OP(=O)(O)O)cc3Cl)s2)cc1C#N.

What is the InChIKey of [(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate?

The InChIKey is UJJUFARLSFAQFL-SGTLLEGYSA-N. The full InChI is InChI=1S/C22H23ClFN4O6PS/c1-11(2)33-19-5-4-13(6-14(19)9-25)21-27-28-22(36-21)15-7-17(24)20(8-16(15)23)32-10-18(26)12(3)34-35(29,30)31/h4-8,11-12,18H,10,26H2,1-3H3,(H2,29,30,31)/t12-,18-/m0/s1.

What are the key properties of [(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate?

[(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate has a molecular weight of 556.94 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 46928555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).