(3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid

C23H33F3N4O5S2 — CID 146471992

About (3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid

(3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid (PubChem CID 146471992) has the molecular formula C23H33F3N4O5S2 and a molecular weight of 566.67 g/mol. Its IUPAC name is (3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
• PubChem CID: 146471992
• Molecular Formula: C23H33F3N4O5S2
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.18
• IUPAC Name: (3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
• SMILES: CC(C)CN(CCCCCOS(C)(=O)=O)c1ccc([C@H](C)CC(=O)O)cc1Nc1nc(C(F)(F)F)ns1
• InChI: InChI=1S/C23H33F3N4O5S2/c1-15(2)14-30(10-6-5-7-11-35-37(4,33)34)19-9-8-17(16(3)12-20(31)32)13-18(19)27-22-28-21(29-36-22)23(24,25)26/h8-9,13,15-16H,5-7,10-12,14H2,1-4H3,(H,31,32)(H,27,28,29)/t16-/m1/s1
• InChIKey: YIFGLKPRNGDLHC-MRXNPFEDSA-N
• XLogP: 5.49
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?

The IUPAC name of (3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid (CID 146471992) is (3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid.

What is the SMILES notation for (3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?

The canonical SMILES for (3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid is CC(C)CN(CCCCCOS(C)(=O)=O)c1ccc([C@H](C)CC(=O)O)cc1Nc1nc(C(F)(F)F)ns1.

What is the InChIKey of (3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?

The InChIKey is YIFGLKPRNGDLHC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H33F3N4O5S2/c1-15(2)14-30(10-6-5-7-11-35-37(4,33)34)19-9-8-17(16(3)12-20(31)32)13-18(19)27-22-28-21(29-36-22)23(24,25)26/h8-9,13,15-16H,5-7,10-12,14H2,1-4H3,(H,31,32)(H,27,28,29)/t16-/m1/s1.

What are the key properties of (3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?

(3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid has a molecular weight of 566.67 g/mol, XLogP of 5.49, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 146471992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).