2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid

C32H34N2O7 — CID 155695571

About 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid (PubChem CID 155695571) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid
• PubChem CID: 155695571
• Molecular Formula: C32H34N2O7
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.24
• IUPAC Name: 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid
• SMILES: CN(OC1CCCCO1)C(=O)c1ccc(CC(C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C32H34N2O7/c1-33(32(38)40-20-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27)28(31(36)37)19-21-14-16-22(17-15-21)30(35)34(2)41-29-13-7-8-18-39-29/h3-6,9-12,14-17,27-29H,7-8,13,18-20H2,1-2H3,(H,36,37)
• InChIKey: AHSFQTYVFDDDSQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid?

The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid (CID 155695571) is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid?

The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid is CN(OC1CCCCO1)C(=O)c1ccc(CC(C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid?

The InChIKey is AHSFQTYVFDDDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7/c1-33(32(38)40-20-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27)28(31(36)37)19-21-14-16-22(17-15-21)30(35)34(2)41-29-13-7-8-18-39-29/h3-6,9-12,14-17,27-29H,7-8,13,18-20H2,1-2H3,(H,36,37).

What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid?

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid has a molecular weight of 558.63 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 155695571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).