tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate

C25H35F3N2O6S — CID 102529853

About tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate

tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate (PubChem CID 102529853) has the molecular formula C25H35F3N2O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate
• PubChem CID: 102529853
• Molecular Formula: C25H35F3N2O6S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.22
• IUPAC Name: tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate
• SMILES: CCOC(=O)CCSCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H35F3N2O6S/c1-5-35-20(31)13-15-37-14-9-12-18(22(33)36-24(2,3)4)29-21(32)19(30-23(34)25(26,27)28)16-17-10-7-6-8-11-17/h6-8,10-11,18-19H,5,9,12-16H2,1-4H3,(H,29,32)(H,30,34)/t18-,19+/m1/s1
• InChIKey: WSNUIYWUKULOHD-MOPGFXCFSA-N
• XLogP: 3.57
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate?

The IUPAC name of tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate (CID 102529853) is tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate.

What is the SMILES notation for tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate?

The canonical SMILES for tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate is CCOC(=O)CCSCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate?

The InChIKey is WSNUIYWUKULOHD-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H35F3N2O6S/c1-5-35-20(31)13-15-37-14-9-12-18(22(33)36-24(2,3)4)29-21(32)19(30-23(34)25(26,27)28)16-17-10-7-6-8-11-17/h6-8,10-11,18-19H,5,9,12-16H2,1-4H3,(H,29,32)(H,30,34)/t18-,19+/m1/s1.

What are the key properties of tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate?

tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate has a molecular weight of 548.62 g/mol, XLogP of 3.57, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate is sourced from PubChem (CID 102529853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).