(2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C25H26ClN3O5 — CID 68898749

About (2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 68898749) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• PubChem CID: 68898749
• Molecular Formula: C25H26ClN3O5
• Molecular Weight: 483.95 g/mol
• Exact Mass: 483.16
• IUPAC Name: (2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• SMILES: CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3cc(OC)ccc3Cl)C(=O)O)cc2)n1
• InChI: InChI=1S/C25H26ClN3O5/c1-27-23-5-3-4-17(28-23)12-13-34-18-8-6-16(7-9-18)14-22(25(31)32)29-24(30)20-15-19(33-2)10-11-21(20)26/h3-11,15,22H,12-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
• InChIKey: NEGXHUIIFZWJMS-QFIPXVFZSA-N
• XLogP: 3.83
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.95
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 68898749) is (2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3cc(OC)ccc3Cl)C(=O)O)cc2)n1.

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

The InChIKey is NEGXHUIIFZWJMS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-27-23-5-3-4-17(28-23)12-13-34-18-8-6-16(7-9-18)14-22(25(31)32)29-24(30)20-15-19(33-2)10-11-21(20)26/h3-11,15,22H,12-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1.

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

(2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 483.95 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 68898749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).