(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C26H27Cl2N3O5 — CID 59665311

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 59665311) has the molecular formula C26H27Cl2N3O5 and a molecular weight of 532.42 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• PubChem CID: 59665311
• Molecular Formula: C26H27Cl2N3O5
• Molecular Weight: 532.42 g/mol
• Exact Mass: 531.13
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• SMILES: COCCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
• InChI: InChI=1S/C26H27Cl2N3O5/c1-35-15-13-29-23-7-2-4-18(30-23)12-14-36-19-10-8-17(9-11-19)16-22(26(33)34)31-25(32)24-20(27)5-3-6-21(24)28/h2-11,22H,12-16H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t22-/m0/s1
• InChIKey: RMYIXOZHZBHMFD-QFIPXVFZSA-N
• XLogP: 4.49
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.42
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
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-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 59665311) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is COCCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1.

What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The InChIKey is RMYIXOZHZBHMFD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27Cl2N3O5/c1-35-15-13-29-23-7-2-4-18(30-23)12-14-36-19-10-8-17(9-11-19)16-22(26(33)34)31-25(32)24-20(27)5-3-6-21(24)28/h2-11,22H,12-16H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t22-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 532.42 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 59665311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).