(2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid

C26H26ClN3O6 — CID 68900292

About (2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid

(2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid (PubChem CID 68900292) has the molecular formula C26H26ClN3O6 and a molecular weight of 511.96 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 68900292
• Molecular Formula: C26H26ClN3O6
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.15
• IUPAC Name: (2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
• SMILES: COc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccc4c(n3)OCCN4)cc2)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C26H26ClN3O6/c1-34-19-7-8-20(21(27)15-19)24(31)30-23(26(32)33)14-16-2-5-18(6-3-16)35-12-10-17-4-9-22-25(29-17)36-13-11-28-22/h2-9,15,23,28H,10-14H2,1H3,(H,30,31)(H,32,33)/t23-/m0/s1
• InChIKey: CEOPCLYMQYPDIK-QHCPKHFHSA-N
• XLogP: 3.60
• TPSA: 119.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid (CID 68900292) is (2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid is COc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccc4c(n3)OCCN4)cc2)C(=O)O)c(Cl)c1.

What is the InChIKey of (2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is CEOPCLYMQYPDIK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26ClN3O6/c1-34-19-7-8-20(21(27)15-19)24(31)30-23(26(32)33)14-16-2-5-18(6-3-16)35-12-10-17-4-9-22-25(29-17)36-13-11-28-22/h2-9,15,23,28H,10-14H2,1H3,(H,30,31)(H,32,33)/t23-/m0/s1.

What are the key properties of (2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?

(2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 511.96 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 68900292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).