(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid

C27H27N5O5 — CID 130278497

About (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid

(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (PubChem CID 130278497) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
• PubChem CID: 130278497
• Molecular Formula: C27H27N5O5
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
• SMILES: Cc1ccc(Cn2c(Nc3ccc(Oc4ccc(C)nc4)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1
• InChI: InChI=1S/C27H27N5O5/c1-17-4-7-20(8-5-17)16-31-25(30-26(35)32(27(31)36)15-18(2)24(33)34)29-21-9-12-22(13-10-21)37-23-11-6-19(3)28-14-23/h4-14,18H,15-16H2,1-3H3,(H,33,34)(H,29,30,35)/t18-/m0/s1
• InChIKey: YGQBMJKORQPCPH-SFHVURJKSA-N
• XLogP: 3.72
• TPSA: 128.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?

The IUPAC name of (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (CID 130278497) is (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is Cc1ccc(Cn2c(Nc3ccc(Oc4ccc(C)nc4)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1.

What is the InChIKey of (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?

The InChIKey is YGQBMJKORQPCPH-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-17-4-7-20(8-5-17)16-31-25(30-26(35)32(27(31)36)15-18(2)24(33)34)29-21-9-12-22(13-10-21)37-23-11-6-19(3)28-14-23/h4-14,18H,15-16H2,1-3H3,(H,33,34)(H,29,30,35)/t18-/m0/s1.

What are the key properties of (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?

(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid has a molecular weight of 501.54 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is sourced from PubChem (CID 130278497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).