3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid

C27H51N2O9PS — CID 121440372

About 3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid

3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid (PubChem CID 121440372) has the molecular formula C27H51N2O9PS and a molecular weight of 610.75 g/mol. Its IUPAC name is 3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid
• PubChem CID: 121440372
• Molecular Formula: C27H51N2O9PS
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.31
• IUPAC Name: 3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid
• SMILES: CCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NC1(COCCCP(=O)(O)O)CC1)OC(C)=O
• InChI: InChI=1S/C27H51N2O9PS/c1-3-4-5-6-7-8-9-10-11-13-25(31)37-18-23(38-22(2)30)19-40-20-24(28)26(32)29-27(14-15-27)21-36-16-12-17-39(33,34)35/h23-24H,3-21,28H2,1-2H3,(H,29,32)(H2,33,34,35)/t23-,24+/m1/s1
• InChIKey: HGQJQDABYUYOFW-RPWUZVMVSA-N
• XLogP: 3.68
• TPSA: 174.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid?

The IUPAC name of 3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid (CID 121440372) is 3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid.

What is the SMILES notation for 3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid?

The canonical SMILES for 3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid is CCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NC1(COCCCP(=O)(O)O)CC1)OC(C)=O.

What is the InChIKey of 3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid?

The InChIKey is HGQJQDABYUYOFW-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H51N2O9PS/c1-3-4-5-6-7-8-9-10-11-13-25(31)37-18-23(38-22(2)30)19-40-20-24(28)26(32)29-27(14-15-27)21-36-16-12-17-39(33,34)35/h23-24H,3-21,28H2,1-2H3,(H,29,32)(H2,33,34,35)/t23-,24+/m1/s1.

What are the key properties of 3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid?

3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid has a molecular weight of 610.75 g/mol, XLogP of 3.68, 25 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid is sourced from PubChem (CID 121440372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).