3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid

C27H31FN6O8S2 — CID 68797020

About 3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid

3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid (PubChem CID 68797020) has the molecular formula C27H31FN6O8S2 and a molecular weight of 650.71 g/mol. Its IUPAC name is 3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
• PubChem CID: 68797020
• Molecular Formula: C27H31FN6O8S2
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.16
• IUPAC Name: 3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
• SMILES: CC(C)[C@H](C(=O)NC(Cc1ccc(O[C@@H](CO)CF)cc1)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
• InChI: InChI=1S/C27H31FN6O8S2/c1-15(2)24(25(36)30-22(26(37)38)9-16-3-5-18(6-4-16)42-20(11-28)13-35)34-12-17(32-33-34)14-41-19-7-8-21-23(10-19)43-27(31-21)44(29,39)40/h3-8,10,12,15,20,22,24,35H,9,11,13-14H2,1-2H3,(H,30,36)(H,37,38)(H2,29,39,40)/t20-,22?,24-/m1/s1
• InChIKey: XYRMLCSGNITNSC-YQNXBIPGSA-N
• XLogP: 1.83
• TPSA: 208.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid (CID 68797020) is 3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid.

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

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

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

The InChIKey is XYRMLCSGNITNSC-YQNXBIPGSA-N. The full InChI is InChI=1S/C27H31FN6O8S2/c1-15(2)24(25(36)30-22(26(37)38)9-16-3-5-18(6-4-16)42-20(11-28)13-35)34-12-17(32-33-34)14-41-19-7-8-21-23(10-19)43-27(31-21)44(29,39)40/h3-8,10,12,15,20,22,24,35H,9,11,13-14H2,1-2H3,(H,30,36)(H,37,38)(H2,29,39,40)/t20-,22?,24-/m1/s1.

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

3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid has a molecular weight of 650.71 g/mol, XLogP of 1.83, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid is sourced from PubChem (CID 68797020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).