2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid

C28H29NO5 — CID 170882954

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid (PubChem CID 170882954) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
• PubChem CID: 170882954
• Molecular Formula: C28H29NO5
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.20
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
• SMILES: COc1cc(C)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1C
• InChI: InChI=1S/C28H29NO5/c1-16-13-26(33-4)18(3)17(2)23(16)14-25(27(30)31)29-28(32)34-15-24-21-11-7-5-9-19(21)20-10-6-8-12-22(20)24/h5-13,24-25H,14-15H2,1-4H3,(H,29,32)(H,30,31)
• InChIKey: FHXBLBRVWIJNPP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid (CID 170882954) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid is COc1cc(C)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1C.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid?

The InChIKey is FHXBLBRVWIJNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-16-13-26(33-4)18(3)17(2)23(16)14-25(27(30)31)29-28(32)34-15-24-21-11-7-5-9-19(21)20-10-6-8-12-22(20)24/h5-13,24-25H,14-15H2,1-4H3,(H,29,32)(H,30,31).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid has a molecular weight of 459.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 170882954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).