(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid

C27H23BrN2O4 — CID 162679798

About (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid

(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid (PubChem CID 162679798) has the molecular formula C27H23BrN2O4 and a molecular weight of 519.40 g/mol. Its IUPAC name is (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid
• PubChem CID: 162679798
• Molecular Formula: C27H23BrN2O4
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.08
• IUPAC Name: (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid
• SMILES: COc1ccccc1[C@@H](CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)C(=O)O
• InChI: InChI=1S/C27H23BrN2O4/c1-16-24(26(31)29-15-21(27(32)33)19-10-6-7-11-23(19)34-2)20-14-18(28)12-13-22(20)30-25(16)17-8-4-3-5-9-17/h3-14,21H,15H2,1-2H3,(H,29,31)(H,32,33)/t21-/m1/s1
• InChIKey: VRVZLMCGQFTSRN-OAQYLSRUSA-N
• XLogP: 5.58
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid?

The IUPAC name of (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid (CID 162679798) is (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid?

The canonical SMILES for (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid is COc1ccccc1[C@@H](CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)C(=O)O.

What is the InChIKey of (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid?

The InChIKey is VRVZLMCGQFTSRN-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H23BrN2O4/c1-16-24(26(31)29-15-21(27(32)33)19-10-6-7-11-23(19)34-2)20-14-18(28)12-13-22(20)30-25(16)17-8-4-3-5-9-17/h3-14,21H,15H2,1-2H3,(H,29,31)(H,32,33)/t21-/m1/s1.

What are the key properties of (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid?

(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid has a molecular weight of 519.40 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 162679798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).