chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C26H31ClN2O6 — CID 165454773

About chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 165454773) has the molecular formula C26H31ClN2O6 and a molecular weight of 503.00 g/mol. Its IUPAC name is chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 165454773
• Molecular Formula: C26H31ClN2O6
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.19
• IUPAC Name: chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CC(C)(C)OC(=O)NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCl
• InChI: InChI=1S/C26H31ClN2O6/c1-26(2,3)35-24(31)28-14-8-13-22(23(30)34-16-27)29-25(32)33-15-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,21-22H,8,13-16H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: WPOHPYCINZIIBL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 165454773) is chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCl.

What is the InChIKey of chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is WPOHPYCINZIIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O6/c1-26(2,3)35-24(31)28-14-8-13-22(23(30)34-16-27)29-25(32)33-15-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,21-22H,8,13-16H2,1-3H3,(H,28,31)(H,29,32).

What are the key properties of chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 503.00 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 165454773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).