2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid

C28H27NO5S — CID 113244865

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid (PubChem CID 113244865) has the molecular formula C28H27NO5S and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
• PubChem CID: 113244865
• Molecular Formula: C28H27NO5S
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.16
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
• SMILES: Cc1ccc2c(c1)CC(CSCC(NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)O)O2
• InChI: InChI=1S/C28H27NO5S/c1-17-10-11-26-18(12-17)13-19(34-26)15-35-16-25(27(30)31)29-28(32)33-14-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-12,19,24-25H,13-16H2,1H3,(H,29,32)(H,30,31)
• InChIKey: GRWATUFVKPDRAW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid (CID 113244865) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid is Cc1ccc2c(c1)CC(CSCC(NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)O)O2.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?

The InChIKey is GRWATUFVKPDRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5S/c1-17-10-11-26-18(12-17)13-19(34-26)15-35-16-25(27(30)31)29-28(32)33-14-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-12,19,24-25H,13-16H2,1H3,(H,29,32)(H,30,31).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 489.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 113244865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).