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

C29H44FN3O7 — CID 71609420

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

(3S)-3-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 71609420) has the molecular formula C29H44FN3O7 and a molecular weight of 565.68 g/mol. Its IUPAC name is (3S)-3-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 71609420
• Molecular Formula: C29H44FN3O7
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.32
• IUPAC Name: (3S)-3-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]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)c1cccc(OCCOCCOCCF)c1
• InChI: InChI=1S/C29H44FN3O7/c30-10-14-38-15-16-39-17-18-40-25-5-1-3-23(19-25)26(20-28(35)36)32-29(37)24-4-2-13-33(21-24)27(34)7-6-22-8-11-31-12-9-22/h1,3,5,19,22,24,26,31H,2,4,6-18,20-21H2,(H,32,37)(H,35,36)/t24-,26+/m1/s1
• InChIKey: IKRGOVKGGYDWMG-RSXGOPAZSA-N
• XLogP: 2.72
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 71609420) is (3S)-3-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (3S)-3-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]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)c1cccc(OCCOCCOCCF)c1.

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

The InChIKey is IKRGOVKGGYDWMG-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H44FN3O7/c30-10-14-38-15-16-39-17-18-40-25-5-1-3-23(19-25)26(20-28(35)36)32-29(37)24-4-2-13-33(21-24)27(34)7-6-22-8-11-31-12-9-22/h1,3,5,19,22,24,26,31H,2,4,6-18,20-21H2,(H,32,37)(H,35,36)/t24-,26+/m1/s1.

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

(3S)-3-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 565.68 g/mol, XLogP of 2.72, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71609420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).