(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate

C21H24N6O3 — CID 8847702

About (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate (PubChem CID 8847702) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate.

Molecular Properties

• Compound Name: (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
• PubChem CID: 8847702
• Molecular Formula: C21H24N6O3
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.19
• IUPAC Name: (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
• SMILES: CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCc1nc(N)nc(N)n1
• InChI: InChI=1S/C21H24N6O3/c1-12(2)18(19(29)30-11-16-24-20(22)27-21(23)25-16)26-17(28)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12,18H,10-11H2,1-2H3,(H,26,28)(H4,22,23,24,25,27)/t18-/m0/s1
• InChIKey: ZSOOJNKBUPHDBR-SFHVURJKSA-N
• XLogP: 1.62
• TPSA: 146.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?

The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate (CID 8847702) is (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate.

What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?

The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCc1nc(N)nc(N)n1.

What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?

The InChIKey is ZSOOJNKBUPHDBR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-12(2)18(19(29)30-11-16-24-20(22)27-21(23)25-16)26-17(28)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12,18H,10-11H2,1-2H3,(H,26,28)(H4,22,23,24,25,27)/t18-/m0/s1.

What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?

(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate has a molecular weight of 408.46 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate is sourced from PubChem (CID 8847702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).