2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid

C33H30N2O8 — CID 170882600

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid (PubChem CID 170882600) has the molecular formula C33H30N2O8 and a molecular weight of 582.61 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid
• PubChem CID: 170882600
• Molecular Formula: C33H30N2O8
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.20
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid
• SMILES: COc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1COc1cc(C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C33H30N2O8/c1-20-11-13-29(35(39)40)31(15-20)42-18-22-16-21(12-14-30(22)41-2)17-28(32(36)37)34-33(38)43-19-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-16,27-28H,17-19H2,1-2H3,(H,34,38)(H,36,37)
• InChIKey: GLMZEMZTZGBSMC-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 137.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid (CID 170882600) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid is COc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1COc1cc(C)ccc1[N+](=O)[O-].

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid?

The InChIKey is GLMZEMZTZGBSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O8/c1-20-11-13-29(35(39)40)31(15-20)42-18-22-16-21(12-14-30(22)41-2)17-28(32(36)37)34-33(38)43-19-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-16,27-28H,17-19H2,1-2H3,(H,34,38)(H,36,37).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid has a molecular weight of 582.61 g/mol, XLogP of 6.03, 11 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-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 170882600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).