2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid

C35H29NO8 — CID 170882574

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid (PubChem CID 170882574) has the molecular formula C35H29NO8 and a molecular weight of 591.62 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid
• PubChem CID: 170882574
• Molecular Formula: C35H29NO8
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.19
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid
• SMILES: COC(=O)c1ccc(COc2ccc3ccccc3c2CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)o1
• InChI: InChI=1S/C35H29NO8/c1-41-34(39)32-17-15-22(44-32)19-42-31-16-14-21-8-2-3-9-23(21)28(31)18-30(33(37)38)36-35(40)43-20-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h2-17,29-30H,18-20H2,1H3,(H,36,40)(H,37,38)
• InChIKey: DNFOKVXKDDHPQD-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 124.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	6.33
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-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid (CID 170882574) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid is COC(=O)c1ccc(COc2ccc3ccccc3c2CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)o1.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid?

The InChIKey is DNFOKVXKDDHPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO8/c1-41-34(39)32-17-15-22(44-32)19-42-31-16-14-21-8-2-3-9-23(21)28(31)18-30(33(37)38)36-35(40)43-20-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h2-17,29-30H,18-20H2,1H3,(H,36,40)(H,37,38).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid has a molecular weight of 591.62 g/mol, XLogP of 6.33, 10 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-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170882574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).