(2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid

C25H28N2O5S2 — CID 59477247

About (2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid (PubChem CID 59477247) has the molecular formula C25H28N2O5S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
• PubChem CID: 59477247
• Molecular Formula: C25H28N2O5S2
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.14
• IUPAC Name: (2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
• SMILES: Cc1nc(CC(C)C)sc1-c1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc12
• InChI: InChI=1S/C25H28N2O5S2/c1-13(2)10-22-26-15(5)24(33-22)16-6-8-18-19-12-17(7-9-20(19)32-21(18)11-16)34(30,31)27-23(14(3)4)25(28)29/h6-9,11-14,23,27H,10H2,1-5H3,(H,28,29)/t23-/m0/s1
• InChIKey: XKAJYASQFPOFFO-QHCPKHFHSA-N
• XLogP: 5.60
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid (CID 59477247) is (2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid is Cc1nc(CC(C)C)sc1-c1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc12.

What is the InChIKey of (2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid?

The InChIKey is XKAJYASQFPOFFO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N2O5S2/c1-13(2)10-22-26-15(5)24(33-22)16-6-8-18-19-12-17(7-9-20(19)32-21(18)11-16)34(30,31)27-23(14(3)4)25(28)29/h6-9,11-14,23,27H,10H2,1-5H3,(H,28,29)/t23-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid?

(2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid has a molecular weight of 500.64 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 59477247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).