(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C25H25Cl2N3O5 — CID 24866003

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 24866003) has the molecular formula C25H25Cl2N3O5 and a molecular weight of 518.40 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• PubChem CID: 24866003
• Molecular Formula: C25H25Cl2N3O5
• Molecular Weight: 518.40 g/mol
• Exact Mass: 517.12
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• SMILES: CNc1nc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)ccc1OC
• InChI: InChI=1S/C25H25Cl2N3O5/c1-28-23-21(34-2)11-8-16(29-23)12-13-35-17-9-6-15(7-10-17)14-20(25(32)33)30-24(31)22-18(26)4-3-5-19(22)27/h3-11,20H,12-14H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1
• InChIKey: DXDSOOFFGWHSMJ-FQEVSTJZSA-N
• XLogP: 4.49
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 24866003) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1nc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)ccc1OC.

What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The InChIKey is DXDSOOFFGWHSMJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25Cl2N3O5/c1-28-23-21(34-2)11-8-16(29-23)12-13-35-17-9-6-15(7-10-17)14-20(25(32)33)30-24(31)22-18(26)4-3-5-19(22)27/h3-11,20H,12-14H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 518.40 g/mol, XLogP of 4.49, 11 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-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 24866003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).