(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid

C30H32N6O4 — CID 10280463

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 10280463) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid
• PubChem CID: 10280463
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid
• SMILES: CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncnc(NCCC(c3ccccc3)c3ccccc3)n2)C(=O)O)cc1
• InChI: InChI=1S/C30H32N6O4/c1-36(2)30(39)40-24-15-13-21(14-16-24)19-26(27(37)38)34-29-33-20-32-28(35-29)31-18-17-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,20,25-26H,17-19H2,1-2H3,(H,37,38)(H2,31,32,33,34,35)/t26-/m0/s1
• InChIKey: AEVZPMUIVMKABF-SANMLTNESA-N
• XLogP: 4.67
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid (CID 10280463) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncnc(NCCC(c3ccccc3)c3ccccc3)n2)C(=O)O)cc1.

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

The InChIKey is AEVZPMUIVMKABF-SANMLTNESA-N. The full InChI is InChI=1S/C30H32N6O4/c1-36(2)30(39)40-24-15-13-21(14-16-24)19-26(27(37)38)34-29-33-20-32-28(35-29)31-18-17-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,20,25-26H,17-19H2,1-2H3,(H,37,38)(H2,31,32,33,34,35)/t26-/m0/s1.

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

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 540.62 g/mol, XLogP of 4.67, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 10280463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).