2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid

C83H138N2O8 — CID 23150802

About 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid

2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid (PubChem CID 23150802) has the molecular formula C83H138N2O8 and a molecular weight of 1292.02 g/mol. Its IUPAC name is 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid
• PubChem CID: 23150802
• Molecular Formula: C83H138N2O8
• Molecular Weight: 1292.02 g/mol
• Exact Mass: 1291.05
• IUPAC Name: 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCOc1cc(CC(NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C(C)C)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C83H138N2O8/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-55-62-90-77-65-71(67-83(70(4)5,81(87)88)85-79(86)68-84-82(89)93-69-76-74-60-53-51-58-72(74)73-59-52-54-61-75(73)76)66-78(91-63-56-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)80(77)92-64-57-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h51-54,58-61,65-66,70,76H,6-50,55-57,62-64,67-69H2,1-5H3,(H,84,89)(H,85,86)(H,87,88)
• InChIKey: VXTZQVZJTSRHAL-UHFFFAOYSA-N
• XLogP: 24.28
• TPSA: 132.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 63
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1292.02
LogP ≤ 5	24.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid?

The IUPAC name of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid (CID 23150802) is 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid.

What is the SMILES notation for 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid?

The canonical SMILES for 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid is CCCCCCCCCCCCCCCCCCOc1cc(CC(NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C(C)C)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid?

The InChIKey is VXTZQVZJTSRHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H138N2O8/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-55-62-90-77-65-71(67-83(70(4)5,81(87)88)85-79(86)68-84-82(89)93-69-76-74-60-53-51-58-72(74)73-59-52-54-61-75(73)76)66-78(91-63-56-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)80(77)92-64-57-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h51-54,58-61,65-66,70,76H,6-50,55-57,62-64,67-69H2,1-5H3,(H,84,89)(H,85,86)(H,87,88).

What are the key properties of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid?

2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid has a molecular weight of 1292.02 g/mol, XLogP of 24.28, 63 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 23150802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).