methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C22H30F3N3O5S — CID 15172468

About methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 15172468) has the molecular formula C22H30F3N3O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
• PubChem CID: 15172468
• Molecular Formula: C22H30F3N3O5S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.19
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(CCSC(F)(F)F)NC=O
• InChI: InChI=1S/C22H30F3N3O5S/c1-14(2)11-17(27-19(30)16(26-13-29)9-10-34-22(23,24)25)20(31)28-18(21(32)33-3)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t16?,17-,18-/m0/s1
• InChIKey: QEIFLYLGZKMMDY-FQECFTEESA-N
• XLogP: 2.18
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 15172468) is methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(CCSC(F)(F)F)NC=O.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The InChIKey is QEIFLYLGZKMMDY-FQECFTEESA-N. The full InChI is InChI=1S/C22H30F3N3O5S/c1-14(2)11-17(27-19(30)16(26-13-29)9-10-34-22(23,24)25)20(31)28-18(21(32)33-3)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t16?,17-,18-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 505.56 g/mol, XLogP of 2.18, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 15172468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).