(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C57H91NO8S — CID 10350902

About (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 10350902) has the molecular formula C57H91NO8S and a molecular weight of 950.42 g/mol. Its IUPAC name is (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 10350902
• Molecular Formula: C57H91NO8S
• Molecular Weight: 950.42 g/mol
• Exact Mass: 949.65
• IUPAC Name: (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H91NO8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-54(59)64-43-47(66-55(60)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-67-46-53(56(61)62)58-57(63)65-44-52-50-39-35-33-37-48(50)49-38-34-36-40-51(49)52/h33-40,47,52-53H,3-32,41-46H2,1-2H3,(H,58,63)(H,61,62)/t47-,53+/m1/s1
• InChIKey: QADCIAJVQZLDHX-WYDDVLLKSA-N
• XLogP: 15.69
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.42
LogP ≤ 5	15.69
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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 10350902) is (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is QADCIAJVQZLDHX-WYDDVLLKSA-N. The full InChI is InChI=1S/C57H91NO8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-54(59)64-43-47(66-55(60)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-67-46-53(56(61)62)58-57(63)65-44-52-50-39-35-33-37-48(50)49-38-34-36-40-51(49)52/h33-40,47,52-53H,3-32,41-46H2,1-2H3,(H,58,63)(H,61,62)/t47-,53+/m1/s1.

What are the key properties of (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 950.42 g/mol, XLogP of 15.69, 43 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10350902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).