2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C27H52NO9P — CID 138149718

About 2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138149718) has the molecular formula C27H52NO9P and a molecular weight of 565.69 g/mol. Its IUPAC name is 2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138149718
• Molecular Formula: C27H52NO9P
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.34
• IUPAC Name: 2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C27H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(30)35-21-24(29)22-36-38(33,34)37-23-25(28)27(31)32/h10-11,24-25,29H,2-9,12-23,28H2,1H3,(H,31,32)(H,33,34)/b11-10-
• InChIKey: FBEMJMCWJCKAAH-KHPPLWFESA-N
• XLogP: 5.64
• TPSA: 165.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138149718) is 2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is FBEMJMCWJCKAAH-KHPPLWFESA-N. The full InChI is InChI=1S/C27H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(30)35-21-24(29)22-36-38(33,34)37-23-25(28)27(31)32/h10-11,24-25,29H,2-9,12-23,28H2,1H3,(H,31,32)(H,33,34)/b11-10-.

What are the key properties of 2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 565.69 g/mol, XLogP of 5.64, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138149718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).