2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate

C19H32N2O5S5 — CID 87698278

About 2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate

2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate (PubChem CID 87698278) has the molecular formula C19H32N2O5S5 and a molecular weight of 528.81 g/mol. Its IUPAC name is 2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate.

Molecular Properties

• Compound Name: 2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate
• PubChem CID: 87698278
• Molecular Formula: C19H32N2O5S5
• Molecular Weight: 528.81 g/mol
• Exact Mass: 528.09
• IUPAC Name: 2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate
• SMILES: CSCCCNC(CC(Cc1ccsc1)C(=O)NCCC(=O)OCCS(C)(=O)=O)SS
• InChI: InChI=1S/C19H32N2O5S5/c1-28-9-3-6-20-17(30-27)13-16(12-15-5-10-29-14-15)19(23)21-7-4-18(22)26-8-11-31(2,24)25/h5,10,14,16-17,20,27H,3-4,6-9,11-13H2,1-2H3,(H,21,23)
• InChIKey: ZFLLHGVROSAIBO-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 101.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.81
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate?

The IUPAC name of 2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate (CID 87698278) is 2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate.

What is the SMILES notation for 2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate?

The canonical SMILES for 2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate is CSCCCNC(CC(Cc1ccsc1)C(=O)NCCC(=O)OCCS(C)(=O)=O)SS.

What is the InChIKey of 2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate?

The InChIKey is ZFLLHGVROSAIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O5S5/c1-28-9-3-6-20-17(30-27)13-16(12-15-5-10-29-14-15)19(23)21-7-4-18(22)26-8-11-31(2,24)25/h5,10,14,16-17,20,27H,3-4,6-9,11-13H2,1-2H3,(H,21,23).

What are the key properties of 2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate?

2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate has a molecular weight of 528.81 g/mol, XLogP of 2.64, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate is sourced from PubChem (CID 87698278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).