(3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C25H36IN3O5 — CID 130369400

About (3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

(3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 130369400) has the molecular formula C25H36IN3O5 and a molecular weight of 585.48 g/mol. Its IUPAC name is (3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 130369400
• Molecular Formula: C25H36IN3O5
• Molecular Weight: 585.48 g/mol
• Exact Mass: 585.17
• IUPAC Name: (3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(OCCI)cc1
• InChI: InChI=1S/C25H36IN3O5/c26-11-15-34-21-6-4-19(5-7-21)22(16-24(31)32)28-25(33)20-2-1-14-29(17-20)23(30)8-3-18-9-12-27-13-10-18/h4-7,18,20,22,27H,1-3,8-17H2,(H,28,33)(H,31,32)/t20-,22+/m1/s1
• InChIKey: AWYIAHYLJXSBHQ-IRLDBZIGSA-N
• XLogP: 3.15
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.48
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 130369400) is (3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(OCCI)cc1.

What is the InChIKey of (3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is AWYIAHYLJXSBHQ-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H36IN3O5/c26-11-15-34-21-6-4-19(5-7-21)22(16-24(31)32)28-25(33)20-2-1-14-29(17-20)23(30)8-3-18-9-12-27-13-10-18/h4-7,18,20,22,27H,1-3,8-17H2,(H,28,33)(H,31,32)/t20-,22+/m1/s1.

What are the key properties of (3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

(3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 585.48 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 130369400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).