(2S)-2-amino-3-[4-[4-amino-6-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid

C25H24N6O2 — CID 45486578

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

(2S)-2-amino-3-[4-[4-amino-6-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid (PubChem CID 45486578) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-amino-6-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[4-amino-6-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
• PubChem CID: 45486578
• Molecular Formula: C25H24N6O2
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.20
• IUPAC Name: (2S)-2-amino-3-[4-[4-amino-6-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
• SMILES: Nc1nc(NCc2ccc(-c3ccccc3)cc2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
• InChI: InChI=1S/C25H24N6O2/c26-21(23(32)33)14-16-6-12-20(13-7-16)22-29-24(27)31-25(30-22)28-15-17-8-10-19(11-9-17)18-4-2-1-3-5-18/h1-13,21H,14-15,26H2,(H,32,33)(H3,27,28,29,30,31)/t21-/m0/s1
• InChIKey: AQHOLNVEGKKXQC-NRFANRHFSA-N
• XLogP: 3.35
• TPSA: 140.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	3.35
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-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[4-amino-6-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid (CID 45486578) is (2S)-2-amino-3-[4-[4-amino-6-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[4-[4-amino-6-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid is Nc1nc(NCc2ccc(-c3ccccc3)cc2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1.

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

The InChIKey is AQHOLNVEGKKXQC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N6O2/c26-21(23(32)33)14-16-6-12-20(13-7-16)22-29-24(27)31-25(30-22)28-15-17-8-10-19(11-9-17)18-4-2-1-3-5-18/h1-13,21H,14-15,26H2,(H,32,33)(H3,27,28,29,30,31)/t21-/m0/s1.

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

(2S)-2-amino-3-[4-[4-amino-6-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid has a molecular weight of 440.51 g/mol, XLogP of 3.35, 8 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-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 45486578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).