butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate

C30H38N2O7 — CID 171419290

About butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate

butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate (PubChem CID 171419290) has the molecular formula C30H38N2O7 and a molecular weight of 538.64 g/mol. Its IUPAC name is butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
• PubChem CID: 171419290
• Molecular Formula: C30H38N2O7
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.27
• IUPAC Name: butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
• SMILES: CCCCOC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H38N2O7/c1-5-6-17-37-26(33)16-15-25(28(35)31-18-27(34)39-30(2,3)4)32-29(36)38-19-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,24-25H,5-6,15-19H2,1-4H3,(H,31,35)(H,32,36)
• InChIKey: IDYIEMBMSYAXLH-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate?

The IUPAC name of butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate (CID 171419290) is butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate.

What is the SMILES notation for butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate?

The canonical SMILES for butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate is CCCCOC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OC(C)(C)C.

What is the InChIKey of butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate?

The InChIKey is IDYIEMBMSYAXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O7/c1-5-6-17-37-26(33)16-15-25(28(35)31-18-27(34)39-30(2,3)4)32-29(36)38-19-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,24-25H,5-6,15-19H2,1-4H3,(H,31,35)(H,32,36).

What are the key properties of butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate?

butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate has a molecular weight of 538.64 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 171419290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).