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

C53H83NO8S — CID 10485905

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

(2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 10485905) has the molecular formula C53H83NO8S and a molecular weight of 894.31 g/mol. Its IUPAC name is (2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 10485905
• Molecular Formula: C53H83NO8S
• Molecular Weight: 894.31 g/mol
• Exact Mass: 893.58
• IUPAC Name: (2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H83NO8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-50(55)60-39-43(62-51(56)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-63-42-49(52(57)58)54-53(59)61-40-48-46-35-31-29-33-44(46)45-34-30-32-36-47(45)48/h29-36,43,48-49H,3-28,37-42H2,1-2H3,(H,54,59)(H,57,58)/t43-,49-/m1/s1
• InChIKey: HNJKCVLFJLXANK-ASUFAIGSSA-N
• XLogP: 14.13
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.31
LogP ≤ 5	14.13
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 (2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 10485905) is (2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

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

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

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

The InChIKey is HNJKCVLFJLXANK-ASUFAIGSSA-N. The full InChI is InChI=1S/C53H83NO8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-50(55)60-39-43(62-51(56)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-63-42-49(52(57)58)54-53(59)61-40-48-46-35-31-29-33-44(46)45-34-30-32-36-47(45)48/h29-36,43,48-49H,3-28,37-42H2,1-2H3,(H,54,59)(H,57,58)/t43-,49-/m1/s1.

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

(2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 894.31 g/mol, XLogP of 14.13, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10485905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).