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

C24H26N6O6S2 — CID 68764232

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

2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-phenylpropanoic acid (PubChem CID 68764232) has the molecular formula C24H26N6O6S2 and a molecular weight of 558.64 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-phenylpropanoic 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-phenylpropanoic acid
• PubChem CID: 68764232
• Molecular Formula: C24H26N6O6S2
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.14
• IUPAC Name: 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)[C@@H](C(=O)NC(Cc1ccccc1)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
• InChI: InChI=1S/C24H26N6O6S2/c1-14(2)21(22(31)26-19(23(32)33)10-15-6-4-3-5-7-15)30-12-16(28-29-30)13-36-17-8-9-18-20(11-17)37-24(27-18)38(25,34)35/h3-9,11-12,14,19,21H,10,13H2,1-2H3,(H,26,31)(H,32,33)(H2,25,34,35)/t19?,21-/m0/s1
• InChIKey: PBBCTDHSGXOVCR-QWAKEFERSA-N
• XLogP: 2.12
• TPSA: 179.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	2.12
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-phenylpropanoic 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-phenylpropanoic acid (CID 68764232) is 2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-phenylpropanoic 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-phenylpropanoic 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-phenylpropanoic acid is CC(C)[C@@H](C(=O)NC(Cc1ccccc1)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-phenylpropanoic acid?

The InChIKey is PBBCTDHSGXOVCR-QWAKEFERSA-N. The full InChI is InChI=1S/C24H26N6O6S2/c1-14(2)21(22(31)26-19(23(32)33)10-15-6-4-3-5-7-15)30-12-16(28-29-30)13-36-17-8-9-18-20(11-17)37-24(27-18)38(25,34)35/h3-9,11-12,14,19,21H,10,13H2,1-2H3,(H,26,31)(H,32,33)(H2,25,34,35)/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-phenylpropanoic acid?

2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 558.64 g/mol, XLogP of 2.12, 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-phenylpropanoic acid is sourced from PubChem (CID 68764232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).