tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate

C22H31F3N4O4S — CID 157320661

About tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate (PubChem CID 157320661) has the molecular formula C22H31F3N4O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate
• PubChem CID: 157320661
• Molecular Formula: C22H31F3N4O4S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.20
• IUPAC Name: tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate
• SMILES: CC(C)C[C@@H](/C=C/C(=O)N(C)c1nnc(C(F)(F)F)s1)CC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H31F3N4O4S/c1-13(2)11-14(12-16(30)15-9-10-29(15)20(32)33-21(3,4)5)7-8-17(31)28(6)19-27-26-18(34-19)22(23,24)25/h7-8,13-15H,9-12H2,1-6H3/b8-7+/t14-,15+/m1/s1
• InChIKey: GLBGHYAXOMXMGI-PEGRTIRESA-N
• XLogP: 4.71
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate (CID 157320661) is tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate is CC(C)C[C@@H](/C=C/C(=O)N(C)c1nnc(C(F)(F)F)s1)CC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate?

The InChIKey is GLBGHYAXOMXMGI-PEGRTIRESA-N. The full InChI is InChI=1S/C22H31F3N4O4S/c1-13(2)11-14(12-16(30)15-9-10-29(15)20(32)33-21(3,4)5)7-8-17(31)28(6)19-27-26-18(34-19)22(23,24)25/h7-8,13-15H,9-12H2,1-6H3/b8-7+/t14-,15+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate?

tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate is sourced from PubChem (CID 157320661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).