(2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C28H37N3O9 — CID 146313606

About (2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 146313606) has the molecular formula C28H37N3O9 and a molecular weight of 559.62 g/mol. Its IUPAC name is (2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 146313606
• Molecular Formula: C28H37N3O9
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.25
• IUPAC Name: (2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCOCCOCCOCCOc2ccc(C#N)nc2)cc1)C(=O)O
• InChI: InChI=1S/C28H37N3O9/c1-28(2,3)40-27(34)31-25(26(32)33)18-21-4-7-23(8-5-21)38-16-14-36-12-10-35-11-13-37-15-17-39-24-9-6-22(19-29)30-20-24/h4-9,20,25H,10-18H2,1-3H3,(H,31,34)(H,32,33)/t25-/m0/s1
• InChIKey: BXYSBHLWTMXNMN-VWLOTQADSA-N
• XLogP: 2.98
• TPSA: 158.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 146313606) is (2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCOCCOCCOCCOc2ccc(C#N)nc2)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is BXYSBHLWTMXNMN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37N3O9/c1-28(2,3)40-27(34)31-25(26(32)33)18-21-4-7-23(8-5-21)38-16-14-36-12-10-35-11-13-37-15-17-39-24-9-6-22(19-29)30-20-24/h4-9,20,25H,10-18H2,1-3H3,(H,31,34)(H,32,33)/t25-/m0/s1.

What are the key properties of (2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 559.62 g/mol, XLogP of 2.98, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-[2-[2-[2-[(6-cyano-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 146313606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).