(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid

C25H27FN6O6S — CID 66672236

About (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid

(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid (PubChem CID 66672236) has the molecular formula C25H27FN6O6S and a molecular weight of 558.59 g/mol. Its IUPAC name is (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
• PubChem CID: 66672236
• Molecular Formula: C25H27FN6O6S
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.17
• IUPAC Name: (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
• SMILES: O=C(NC[C@H](NS(=O)(=O)c1ccc(O)cc1)C(=O)O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1
• InChI: InChI=1S/C25H27FN6O6S/c26-20-14-16(2-7-22(20)32-12-8-17(9-13-32)30-25-27-10-1-11-28-25)23(34)29-15-21(24(35)36)31-39(37,38)19-5-3-18(33)4-6-19/h1-7,10-11,14,17,21,31,33H,8-9,12-13,15H2,(H,29,34)(H,35,36)(H,27,28,30)/t21-/m0/s1
• InChIKey: YAJRGAVCTMTOCW-NRFANRHFSA-N
• XLogP: 1.56
• TPSA: 173.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid (CID 66672236) is (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccc(O)cc1)C(=O)O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1.

What is the InChIKey of (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid?

The InChIKey is YAJRGAVCTMTOCW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27FN6O6S/c26-20-14-16(2-7-22(20)32-12-8-17(9-13-32)30-25-27-10-1-11-28-25)23(34)29-15-21(24(35)36)31-39(37,38)19-5-3-18(33)4-6-19/h1-7,10-11,14,17,21,31,33H,8-9,12-13,15H2,(H,29,34)(H,35,36)(H,27,28,30)/t21-/m0/s1.

What are the key properties of (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid?

(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 558.59 g/mol, XLogP of 1.56, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 66672236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).