(4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C31H38N2O8 — CID 153400898

About (4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 153400898) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is (4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: (4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 153400898
• Molecular Formula: C31H38N2O8
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.26
• IUPAC Name: (4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: C=CCOC(=O)CCCOC(=O)C(CCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H38N2O8/c1-5-18-38-27(34)15-10-19-39-28(35)26(16-17-32-29(36)41-31(2,3)4)33-30(37)40-20-25-23-13-8-6-11-21(23)22-12-7-9-14-24(22)25/h5-9,11-14,25-26H,1,10,15-20H2,2-4H3,(H,32,36)(H,33,37)
• InChIKey: AAYOECRTTQPDNR-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of (4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 153400898) is (4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for (4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for (4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C=CCOC(=O)CCCOC(=O)C(CCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is AAYOECRTTQPDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O8/c1-5-18-38-27(34)15-10-19-39-28(35)26(16-17-32-29(36)41-31(2,3)4)33-30(37)40-20-25-23-13-8-6-11-21(23)22-12-7-9-14-24(22)25/h5-9,11-14,25-26H,1,10,15-20H2,2-4H3,(H,32,36)(H,33,37).

What are the key properties of (4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

(4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 566.65 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 153400898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).