(2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C30H30N4O5S — CID 59876674

About (2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 59876674) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is (2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 59876674
• Molecular Formula: C30H30N4O5S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.19
• IUPAC Name: (2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(-c3ccc(NC(=O)Nc4ccncc4)cc3)c2)C(=O)O)c(C)c1
• InChI: InChI=1S/C30H30N4O5S/c1-19-15-20(2)28(21(3)16-19)40(38,39)34-27(29(35)36)18-22-5-4-6-24(17-22)23-7-9-25(10-8-23)32-30(37)33-26-11-13-31-14-12-26/h4-17,27,34H,18H2,1-3H3,(H,35,36)(H2,31,32,33,37)/t27-/m0/s1
• InChIKey: YXPZGKIBJDVODD-MHZLTWQESA-N
• XLogP: 5.29
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 59876674) is (2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(-c3ccc(NC(=O)Nc4ccncc4)cc3)c2)C(=O)O)c(C)c1.

What is the InChIKey of (2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is YXPZGKIBJDVODD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-19-15-20(2)28(21(3)16-19)40(38,39)34-27(29(35)36)18-22-5-4-6-24(17-22)23-7-9-25(10-8-23)32-30(37)33-26-11-13-31-14-12-26/h4-17,27,34H,18H2,1-3H3,(H,35,36)(H2,31,32,33,37)/t27-/m0/s1.

What are the key properties of (2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

(2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 558.66 g/mol, XLogP of 5.29, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 59876674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).