tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate

C28H38F3N3O6S2 — CID 176903864

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate (PubChem CID 176903864) has the molecular formula C28H38F3N3O6S2 and a molecular weight of 633.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate
• PubChem CID: 176903864
• Molecular Formula: C28H38F3N3O6S2
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.22
• IUPAC Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCSCCC(O)(c1ccc(NC(=O)Cc2nccs2)cc1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H38F3N3O6S2/c1-25(2,3)39-23(36)20(34-24(37)40-26(4,5)6)11-14-41-15-12-27(38,28(29,30)31)18-7-9-19(10-8-18)33-21(35)17-22-32-13-16-42-22/h7-10,13,16,20,38H,11-12,14-15,17H2,1-6H3,(H,33,35)(H,34,37)/t20-,27?/m0/s1
• InChIKey: ZBFYKUFPAZBEGX-SVQMELKDSA-N
• XLogP: 5.82
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate (CID 176903864) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate is CC(C)(C)OC(=O)N[C@@H](CCSCCC(O)(c1ccc(NC(=O)Cc2nccs2)cc1)C(F)(F)F)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate?

The InChIKey is ZBFYKUFPAZBEGX-SVQMELKDSA-N. The full InChI is InChI=1S/C28H38F3N3O6S2/c1-25(2,3)39-23(36)20(34-24(37)40-26(4,5)6)11-14-41-15-12-27(38,28(29,30)31)18-7-9-19(10-8-18)33-21(35)17-22-32-13-16-42-22/h7-10,13,16,20,38H,11-12,14-15,17H2,1-6H3,(H,33,35)(H,34,37)/t20-,27?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate?

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate has a molecular weight of 633.76 g/mol, XLogP of 5.82, 12 rotatable bonds, 3 hydrogen bond donors, and 9 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-hydroxy-3-[4-[[2-(1,3-thiazol-2-yl)acetyl]amino]phenyl]butyl]sulfanylbutanoate is sourced from PubChem (CID 176903864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).