2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C25H25F3N6O6S2 — CID 68764308

About 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 68764308) has the molecular formula C25H25F3N6O6S2 and a molecular weight of 626.64 g/mol. Its IUPAC name is 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 68764308
• Molecular Formula: C25H25F3N6O6S2
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.12
• IUPAC Name: 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
• SMILES: CC(C)[C@@H](C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
• InChI: InChI=1S/C25H25F3N6O6S2/c1-13(2)21(22(35)30-19(23(36)37)9-14-3-5-15(6-4-14)25(26,27)28)34-11-16(32-33-34)12-40-17-7-8-18-20(10-17)41-24(31-18)42(29,38)39/h3-8,10-11,13,19,21H,9,12H2,1-2H3,(H,30,35)(H,36,37)(H2,29,38,39)/t19?,21-/m0/s1
• InChIKey: RQQYABASEOBZAG-QWAKEFERSA-N
• XLogP: 3.14
• TPSA: 179.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 68764308) is 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is CC(C)[C@@H](C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1.

What is the InChIKey of 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is RQQYABASEOBZAG-QWAKEFERSA-N. The full InChI is InChI=1S/C25H25F3N6O6S2/c1-13(2)21(22(35)30-19(23(36)37)9-14-3-5-15(6-4-14)25(26,27)28)34-11-16(32-33-34)12-40-17-7-8-18-20(10-17)41-24(31-18)42(29,38)39/h3-8,10-11,13,19,21H,9,12H2,1-2H3,(H,30,35)(H,36,37)(H2,29,38,39)/t19?,21-/m0/s1.

What are the key properties of 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 626.64 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 68764308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).