tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate

C30H40F3NO5S — CID 170769809

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate (PubChem CID 170769809) has the molecular formula C30H40F3NO5S and a molecular weight of 583.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate
• PubChem CID: 170769809
• Molecular Formula: C30H40F3NO5S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.26
• IUPAC Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate
• SMILES: COc1cc(-c2ccccc2)ccc1C(CCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C30H40F3NO5S/c1-28(2,3)38-26(35)24(34-27(36)39-29(4,5)6)16-18-40-17-15-23(30(31,32)33)22-14-13-21(19-25(22)37-7)20-11-9-8-10-12-20/h8-14,19,23-24H,15-18H2,1-7H3,(H,34,36)/t23?,24-/m0/s1
• InChIKey: DLOXUUISCPHZFP-CGAIIQECSA-N
• XLogP: 7.76
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate (CID 170769809) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate is COc1cc(-c2ccccc2)ccc1C(CCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(F)(F)F.

What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate?

The InChIKey is DLOXUUISCPHZFP-CGAIIQECSA-N. The full InChI is InChI=1S/C30H40F3NO5S/c1-28(2,3)38-26(35)24(34-27(36)39-29(4,5)6)16-18-40-17-15-23(30(31,32)33)22-14-13-21(19-25(22)37-7)20-11-9-8-10-12-20/h8-14,19,23-24H,15-18H2,1-7H3,(H,34,36)/t23?,24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate?

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate has a molecular weight of 583.71 g/mol, XLogP of 7.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate is sourced from PubChem (CID 170769809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).