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

C22H32F3N5O2S — CID 162669198

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

(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methylamino]phenyl]butanoic acid (PubChem CID 162669198) has the molecular formula C22H32F3N5O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methylamino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methylamino]phenyl]butanoic acid
• PubChem CID: 162669198
• Molecular Formula: C22H32F3N5O2S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.22
• IUPAC Name: (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methylamino]phenyl]butanoic acid
• SMILES: CC(C)CN(CC(C)C)c1ccc([C@H](C)CC(=O)O)cc1NCNc1nc(C(F)(F)F)ns1
• InChI: InChI=1S/C22H32F3N5O2S/c1-13(2)10-30(11-14(3)4)18-7-6-16(15(5)8-19(31)32)9-17(18)26-12-27-21-28-20(29-33-21)22(23,24)25/h6-7,9,13-15,26H,8,10-12H2,1-5H3,(H,31,32)(H,27,28,29)/t15-/m1/s1
• InChIKey: XBWKGLPRWBFNKX-OAHLLOKOSA-N
• XLogP: 5.74
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methylamino]phenyl]butanoic acid (CID 162669198) is (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methylamino]phenyl]butanoic acid.

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

The canonical SMILES for (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methylamino]phenyl]butanoic acid is CC(C)CN(CC(C)C)c1ccc([C@H](C)CC(=O)O)cc1NCNc1nc(C(F)(F)F)ns1.

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

The InChIKey is XBWKGLPRWBFNKX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H32F3N5O2S/c1-13(2)10-30(11-14(3)4)18-7-6-16(15(5)8-19(31)32)9-17(18)26-12-27-21-28-20(29-33-21)22(23,24)25/h6-7,9,13-15,26H,8,10-12H2,1-5H3,(H,31,32)(H,27,28,29)/t15-/m1/s1.

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

(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methylamino]phenyl]butanoic acid has a molecular weight of 487.59 g/mol, XLogP of 5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methylamino]phenyl]butanoic acid is sourced from PubChem (CID 162669198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).