(2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid

C27H33N3O6S — CID 163750315

About (2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid

(2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 163750315) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is (2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid
• PubChem CID: 163750315
• Molecular Formula: C27H33N3O6S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.21
• IUPAC Name: (2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)C1=Nc2ccccc2C1S(=O)O
• InChI: InChI=1S/C27H33N3O6S/c31-26(24-25(37(34)35)21-6-1-2-7-22(21)29-24)30-23(27(32)33)17-19-8-10-20(11-9-19)36-16-4-3-5-18-12-14-28-15-13-18/h1-2,6-11,18,23,25,28H,3-5,12-17H2,(H,30,31)(H,32,33)(H,34,35)/t23-,25?/m0/s1
• InChIKey: ZDGYXRIURJWWBB-LFQPHHBNSA-N
• XLogP: 3.40
• TPSA: 137.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid (CID 163750315) is (2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)C1=Nc2ccccc2C1S(=O)O.

What is the InChIKey of (2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid?

The InChIKey is ZDGYXRIURJWWBB-LFQPHHBNSA-N. The full InChI is InChI=1S/C27H33N3O6S/c31-26(24-25(37(34)35)21-6-1-2-7-22(21)29-24)30-23(27(32)33)17-19-8-10-20(11-9-19)36-16-4-3-5-18-12-14-28-15-13-18/h1-2,6-11,18,23,25,28H,3-5,12-17H2,(H,30,31)(H,32,33)(H,34,35)/t23-,25?/m0/s1.

What are the key properties of (2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid?

(2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 527.64 g/mol, XLogP of 3.40, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163750315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).