2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid

C28H35N3O8 — CID 155885797

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid (PubChem CID 155885797) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid
• PubChem CID: 155885797
• Molecular Formula: C28H35N3O8
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)NOCC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C28H35N3O8/c1-28(2,3)39-27(36)31-38-17-24(32)29-15-9-8-14-23(25(33)34)30-26(35)37-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,22-23H,8-9,14-17H2,1-3H3,(H,29,32)(H,30,35)(H,31,36)(H,33,34)
• InChIKey: ABHYSVHAEUYSTD-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid (CID 155885797) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid is CC(C)(C)OC(=O)NOCC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid?

The InChIKey is ABHYSVHAEUYSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O8/c1-28(2,3)39-27(36)31-38-17-24(32)29-15-9-8-14-23(25(33)34)30-26(35)37-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,22-23H,8-9,14-17H2,1-3H3,(H,29,32)(H,30,35)(H,31,36)(H,33,34).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid has a molecular weight of 541.60 g/mol, XLogP of 3.72, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid is sourced from PubChem (CID 155885797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).