(2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid

C21H31N3O6S3 — CID 10506080

About (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid

(2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid (PubChem CID 10506080) has the molecular formula C21H31N3O6S3 and a molecular weight of 517.70 g/mol. Its IUPAC name is (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
• PubChem CID: 10506080
• Molecular Formula: C21H31N3O6S3
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.14
• IUPAC Name: (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
• SMILES: CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
• InChI: InChI=1S/C21H31N3O6S3/c1-2-30-9-10-33(28,29)24-17(20(26)27)13-23-19(25)18-12-15-11-16(31-21(15)32-18)4-3-14-5-7-22-8-6-14/h11-12,14,17,22,24H,2-10,13H2,1H3,(H,23,25)(H,26,27)/t17-/m0/s1
• InChIKey: ONCDSJSLWNCDLA-KRWDZBQOSA-N
• XLogP: 2.03
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid (CID 10506080) is (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid is CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O.

What is the InChIKey of (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?

The InChIKey is ONCDSJSLWNCDLA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O6S3/c1-2-30-9-10-33(28,29)24-17(20(26)27)13-23-19(25)18-12-15-11-16(31-21(15)32-18)4-3-14-5-7-22-8-6-14/h11-12,14,17,22,24H,2-10,13H2,1H3,(H,23,25)(H,26,27)/t17-/m0/s1.

What are the key properties of (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?

(2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid has a molecular weight of 517.70 g/mol, XLogP of 2.03, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10506080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).