tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C23H35F3N2O5S — CID 170770042

About tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 170770042) has the molecular formula C23H35F3N2O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 170770042
• Molecular Formula: C23H35F3N2O5S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.22
• IUPAC Name: tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCSCCC(O)(c1ccc(N)cc1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H35F3N2O5S/c1-20(2,3)32-18(29)17(28-19(30)33-21(4,5)6)11-13-34-14-12-22(31,23(24,25)26)15-7-9-16(27)10-8-15/h7-10,17,31H,11-14,27H2,1-6H3,(H,28,30)/t17-,22?/m0/s1
• InChIKey: MCHJLUWSELUYGD-LBOXEOMUSA-N
• XLogP: 4.77
• TPSA: 110.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 170770042) is tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@@H](CCSCCC(O)(c1ccc(N)cc1)C(F)(F)F)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is MCHJLUWSELUYGD-LBOXEOMUSA-N. The full InChI is InChI=1S/C23H35F3N2O5S/c1-20(2,3)32-18(29)17(28-19(30)33-21(4,5)6)11-13-34-14-12-22(31,23(24,25)26)15-7-9-16(27)10-8-15/h7-10,17,31H,11-14,27H2,1-6H3,(H,28,30)/t17-,22?/m0/s1.

What are the key properties of tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 508.60 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 170770042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).