2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid

C30H28N3O10P — CID 78038579

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid (PubChem CID 78038579) has the molecular formula C30H28N3O10P and a molecular weight of 621.54 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid
• PubChem CID: 78038579
• Molecular Formula: C30H28N3O10P
• Molecular Weight: 621.54 g/mol
• Exact Mass: 621.15
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid
• SMILES: CNP(=O)(OCc1ccc([N+](=O)[O-])o1)Oc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
• InChI: InChI=1S/C30H28N3O10P/c1-31-44(39,41-17-21-14-15-28(42-21)33(37)38)43-20-12-10-19(11-13-20)16-27(29(34)35)32-30(36)40-18-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-15,26-27H,16-18H2,1H3,(H,31,39)(H,32,36)(H,34,35)
• InChIKey: YPDPOWTXJOCUQN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 179.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.54
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid (CID 78038579) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid is CNP(=O)(OCc1ccc([N+](=O)[O-])o1)Oc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid?

The InChIKey is YPDPOWTXJOCUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N3O10P/c1-31-44(39,41-17-21-14-15-28(42-21)33(37)38)43-20-12-10-19(11-13-20)16-27(29(34)35)32-30(36)40-18-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-15,26-27H,16-18H2,1H3,(H,31,39)(H,32,36)(H,34,35).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid has a molecular weight of 621.54 g/mol, XLogP of 5.65, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[methylamino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]propanoic acid is sourced from PubChem (CID 78038579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).