(2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid

C25H26N6O2 — CID 45486509

About (2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid (PubChem CID 45486509) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid
• PubChem CID: 45486509
• Molecular Formula: C25H26N6O2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.21
• IUPAC Name: (2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid
• SMILES: CC(C)(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
• InChI: InChI=1S/C25H26N6O2/c1-25(2,19-12-11-16-5-3-4-6-18(16)14-19)31-24-29-21(28-23(27)30-24)17-9-7-15(8-10-17)13-20(26)22(32)33/h3-12,14,20H,13,26H2,1-2H3,(H,32,33)(H3,27,28,29,30,31)/t20-/m0/s1
• InChIKey: TUYBTHZYFVKLOX-FQEVSTJZSA-N
• XLogP: 3.58
• TPSA: 140.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid (CID 45486509) is (2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid is CC(C)(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1.

What is the InChIKey of (2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid?

The InChIKey is TUYBTHZYFVKLOX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-25(2,19-12-11-16-5-3-4-6-18(16)14-19)31-24-29-21(28-23(27)30-24)17-9-7-15(8-10-17)13-20(26)22(32)33/h3-12,14,20H,13,26H2,1-2H3,(H,32,33)(H3,27,28,29,30,31)/t20-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 45486509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).