tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C35H47N3O7 — CID 158011128

About tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 158011128) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 158011128
• Molecular Formula: C35H47N3O7
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.34
• IUPAC Name: tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCCC(=O)[C@H](CCC/N=C(\CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C35H47N3O7/c1-8-14-29(39)28(19-13-20-36-30(21-31(40)44-34(2,3)4)38-33(42)45-35(5,6)7)37-32(41)43-22-27-25-17-11-9-15-23(25)24-16-10-12-18-26(24)27/h9-12,15-18,27-28H,8,13-14,19-22H2,1-7H3,(H,37,41)(H,36,38,42)/t28-/m0/s1
• InChIKey: FGRAPNYRGFANOR-NDEPHWFRSA-N
• XLogP: 6.70
• TPSA: 132.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	6.70
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 158011128) is tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCC(=O)[C@H](CCC/N=C(\CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is FGRAPNYRGFANOR-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H47N3O7/c1-8-14-29(39)28(19-13-20-36-30(21-31(40)44-34(2,3)4)38-33(42)45-35(5,6)7)37-32(41)43-22-27-25-17-11-9-15-23(25)24-16-10-12-18-26(24)27/h9-12,15-18,27-28H,8,13-14,19-22H2,1-7H3,(H,37,41)(H,36,38,42)/t28-/m0/s1.

What are the key properties of tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 621.78 g/mol, XLogP of 6.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 158011128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).