(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid

C22H24N6O6S — CID 10300613

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 10300613) has the molecular formula C22H24N6O6S and a molecular weight of 500.54 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 10300613
• Molecular Formula: C22H24N6O6S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.15
• IUPAC Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid
• SMILES: CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2N(C)S(=O)(=O)c2cccnc2)C(=O)O)cc1
• InChI: InChI=1S/C22H24N6O6S/c1-27(2)22(31)34-16-8-6-15(7-9-16)11-18(21(29)30)26-20-19(13-24-14-25-20)28(3)35(32,33)17-5-4-10-23-12-17/h4-10,12-14,18H,11H2,1-3H3,(H,29,30)(H,24,25,26)/t18-/m0/s1
• InChIKey: YUVJMJRONBBFNU-SFHVURJKSA-N
• XLogP: 1.86
• TPSA: 154.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid (CID 10300613) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2N(C)S(=O)(=O)c2cccnc2)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid?

The InChIKey is YUVJMJRONBBFNU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N6O6S/c1-27(2)22(31)34-16-8-6-15(7-9-16)11-18(21(29)30)26-20-19(13-24-14-25-20)28(3)35(32,33)17-5-4-10-23-12-17/h4-10,12-14,18H,11H2,1-3H3,(H,29,30)(H,24,25,26)/t18-/m0/s1.

What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid?

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 500.54 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 10300613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).