methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate

C19H27F3N4O7S — CID 88923922

About methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate

methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 88923922) has the molecular formula C19H27F3N4O7S and a molecular weight of 512.51 g/mol. Its IUPAC name is methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
• PubChem CID: 88923922
• Molecular Formula: C19H27F3N4O7S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.16
• IUPAC Name: methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
• SMILES: CCCCOC(=O)NCC(NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C19H27F3N4O7S/c1-6-7-8-32-16(29)23-9-10(14(28)31-5)24-13(27)11-12(19(20,21)22)25-15(34-11)26-17(30)33-18(2,3)4/h10H,6-9H2,1-5H3,(H,23,29)(H,24,27)(H,25,26,30)
• InChIKey: PQHJUPDCLPSJAP-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 144.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate (CID 88923922) is methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate is CCCCOC(=O)NCC(NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F)C(=O)OC.

What is the InChIKey of methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?

The InChIKey is PQHJUPDCLPSJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O7S/c1-6-7-8-32-16(29)23-9-10(14(28)31-5)24-13(27)11-12(19(20,21)22)25-15(34-11)26-17(30)33-18(2,3)4/h10H,6-9H2,1-5H3,(H,23,29)(H,24,27)(H,25,26,30).

What are the key properties of methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?

methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 512.51 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(butoxycarbonylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 88923922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).