2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid

C34H33NO7S — CID 177432225

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid (PubChem CID 177432225) has the molecular formula C34H33NO7S and a molecular weight of 599.71 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid
• PubChem CID: 177432225
• Molecular Formula: C34H33NO7S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.20
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid
• SMILES: COc1cc(OC)c(CSC(c2ccccc2)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1
• InChI: InChI=1S/C34H33NO7S/c1-39-22-17-29(40-2)28(30(18-22)41-3)20-43-32(21-11-5-4-6-12-21)31(33(36)37)35-34(38)42-19-27-25-15-9-7-13-23(25)24-14-8-10-16-26(24)27/h4-18,27,31-32H,19-20H2,1-3H3,(H,35,38)(H,36,37)
• InChIKey: DDNQNPKYFMJZNP-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid (CID 177432225) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid is COc1cc(OC)c(CSC(c2ccccc2)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid?

The InChIKey is DDNQNPKYFMJZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO7S/c1-39-22-17-29(40-2)28(30(18-22)41-3)20-43-32(21-11-5-4-6-12-21)31(33(36)37)35-34(38)42-19-27-25-15-9-7-13-23(25)24-14-8-10-16-26(24)27/h4-18,27,31-32H,19-20H2,1-3H3,(H,35,38)(H,36,37).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid has a molecular weight of 599.71 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 177432225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).