[(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate

C27H29F3N2O4S — CID 139813677

About [(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate

[(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate (PubChem CID 139813677) has the molecular formula C27H29F3N2O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is [(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate
• PubChem CID: 139813677
• Molecular Formula: C27H29F3N2O4S
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.18
• IUPAC Name: [(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate
• SMILES: CC(=O)O[C@H](c1nccs1)[C@H](Cc1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H29F3N2O4S/c1-18(33)35-23(24-31-14-15-37-24)22(16-19-10-12-21(13-11-19)27(28,29)30)32(25(34)36-26(2,3)4)17-20-8-6-5-7-9-20/h5-15,22-23H,16-17H2,1-4H3/t22-,23-/m0/s1
• InChIKey: DMOWTAYOKGLFDB-GOTSBHOMSA-N
• XLogP: 6.81
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate?

The IUPAC name of [(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate (CID 139813677) is [(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate.

What is the SMILES notation for [(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate?

The canonical SMILES for [(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate is CC(=O)O[C@H](c1nccs1)[C@H](Cc1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of [(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate?

The InChIKey is DMOWTAYOKGLFDB-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H29F3N2O4S/c1-18(33)35-23(24-31-14-15-37-24)22(16-19-10-12-21(13-11-19)27(28,29)30)32(25(34)36-26(2,3)4)17-20-8-6-5-7-9-20/h5-15,22-23H,16-17H2,1-4H3/t22-,23-/m0/s1.

What are the key properties of [(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate?

[(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate has a molecular weight of 534.60 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate is sourced from PubChem (CID 139813677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).