2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate

C39H49N3O8 — CID 174613117

About 2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate

2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate (PubChem CID 174613117) has the molecular formula C39H49N3O8 and a molecular weight of 687.83 g/mol. Its IUPAC name is 2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate.

Molecular Properties

• Compound Name: 2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate
• PubChem CID: 174613117
• Molecular Formula: C39H49N3O8
• Molecular Weight: 687.83 g/mol
• Exact Mass: 687.35
• IUPAC Name: 2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate
• SMILES: CCC(=O)OCCOCC(NC(=O)C(Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C39H49N3O8/c1-7-35(43)48-21-20-47-24-34(25(2)3)41-36(44)33(42-38(46)50-39(4,5)6)22-26-16-18-27(19-17-26)40-37(45)49-23-32-30-14-10-8-12-28(30)29-13-9-11-15-31(29)32/h8-19,25,32-34H,7,20-24H2,1-6H3,(H,40,45)(H,41,44)(H,42,46)
• InChIKey: HFGHQAMKIAWGKU-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.83
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate?

The IUPAC name of 2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate (CID 174613117) is 2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate.

What is the SMILES notation for 2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate?

The canonical SMILES for 2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate is CCC(=O)OCCOCC(NC(=O)C(Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of 2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate?

The InChIKey is HFGHQAMKIAWGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N3O8/c1-7-35(43)48-21-20-47-24-34(25(2)3)41-36(44)33(42-38(46)50-39(4,5)6)22-26-16-18-27(19-17-26)40-37(45)49-23-32-30-14-10-8-12-28(30)29-13-9-11-15-31(29)32/h8-19,25,32-34H,7,20-24H2,1-6H3,(H,40,45)(H,41,44)(H,42,46).

What are the key properties of 2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate?

2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate has a molecular weight of 687.83 g/mol, XLogP of 6.59, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutoxy]ethyl propanoate is sourced from PubChem (CID 174613117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).