2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid

C32H35FN2O7 — CID 177339905

About 2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid

2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid (PubChem CID 177339905) has the molecular formula C32H35FN2O7 and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid
• PubChem CID: 177339905
• Molecular Formula: C32H35FN2O7
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.24
• IUPAC Name: 2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)NCCCOc1cc(F)ccc1CN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C32H35FN2O7/c1-32(2,3)42-30(38)34-15-8-16-40-28-17-22(33)14-13-21(28)18-35(19-29(36)37)31(39)41-20-27-25-11-6-4-9-23(25)24-10-5-7-12-26(24)27/h4-7,9-14,17,27H,8,15-16,18-20H2,1-3H3,(H,34,38)(H,36,37)
• InChIKey: NSDUENRZSQXJKM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid (CID 177339905) is 2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid is CC(C)(C)OC(=O)NCCCOc1cc(F)ccc1CN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid?

The InChIKey is NSDUENRZSQXJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN2O7/c1-32(2,3)42-30(38)34-15-8-16-40-28-17-22(33)14-13-21(28)18-35(19-29(36)37)31(39)41-20-27-25-11-6-4-9-23(25)24-10-5-7-12-26(24)27/h4-7,9-14,17,27H,8,15-16,18-20H2,1-3H3,(H,34,38)(H,36,37).

What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid?

2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 578.64 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 177339905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).