(2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid

C24H26N6O7S3 — CID 59552644

About (2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid

(2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid (PubChem CID 59552644) has the molecular formula C24H26N6O7S3 and a molecular weight of 606.71 g/mol. Its IUPAC name is (2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid
• PubChem CID: 59552644
• Molecular Formula: C24H26N6O7S3
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.10
• IUPAC Name: (2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid
• SMILES: CCCOc1cccc(CSC[C@H](NC(=O)Cn2cc(Oc3ccc4nc(S(N)(=O)=O)sc4c3)nn2)C(=O)O)c1
• InChI: InChI=1S/C24H26N6O7S3/c1-2-8-36-16-5-3-4-15(9-16)13-38-14-19(23(32)33)26-21(31)11-30-12-22(28-29-30)37-17-6-7-18-20(10-17)39-24(27-18)40(25,34)35/h3-7,9-10,12,19H,2,8,11,13-14H2,1H3,(H,26,31)(H,32,33)(H2,25,34,35)/t19-/m0/s1
• InChIKey: PZZVQZFPBDVDHS-IBGZPJMESA-N
• XLogP: 2.62
• TPSA: 188.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.71
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid?

The IUPAC name of (2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid (CID 59552644) is (2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid is CCCOc1cccc(CSC[C@H](NC(=O)Cn2cc(Oc3ccc4nc(S(N)(=O)=O)sc4c3)nn2)C(=O)O)c1.

What is the InChIKey of (2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid?

The InChIKey is PZZVQZFPBDVDHS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N6O7S3/c1-2-8-36-16-5-3-4-15(9-16)13-38-14-19(23(32)33)26-21(31)11-30-12-22(28-29-30)37-17-6-7-18-20(10-17)39-24(27-18)40(25,34)35/h3-7,9-10,12,19H,2,8,11,13-14H2,1H3,(H,26,31)(H,32,33)(H2,25,34,35)/t19-/m0/s1.

What are the key properties of (2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid?

(2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid has a molecular weight of 606.71 g/mol, XLogP of 2.62, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 59552644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).