(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid

C27H35N3O6S — CID 122192350

About (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid (PubChem CID 122192350) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid
• PubChem CID: 122192350
• Molecular Formula: C27H35N3O6S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.22
• IUPAC Name: (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid
• SMILES: COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(OCCCCC4CCNCC4)cc23)C(=O)O)cc1
• InChI: InChI=1S/C27H35N3O6S/c1-35-21-5-8-23(9-6-21)37(33,34)30-26(27(31)32)16-20-18-29-25-10-7-22(17-24(20)25)36-15-3-2-4-19-11-13-28-14-12-19/h5-10,17-19,26,28-30H,2-4,11-16H2,1H3,(H,31,32)/t26-/m0/s1
• InChIKey: BSERWEBAQIXJHI-SANMLTNESA-N
• XLogP: 3.70
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid (CID 122192350) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid is COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(OCCCCC4CCNCC4)cc23)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid?

The InChIKey is BSERWEBAQIXJHI-SANMLTNESA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-35-21-5-8-23(9-6-21)37(33,34)30-26(27(31)32)16-20-18-29-25-10-7-22(17-24(20)25)36-15-3-2-4-19-11-13-28-14-12-19/h5-10,17-19,26,28-30H,2-4,11-16H2,1H3,(H,31,32)/t26-/m0/s1.

What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid?

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid has a molecular weight of 529.66 g/mol, XLogP of 3.70, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 122192350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).