(2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid

C28H46NO10P — CID 78319667

About (2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid (PubChem CID 78319667) has the molecular formula C28H46NO10P and a molecular weight of 587.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid
• PubChem CID: 78319667
• Molecular Formula: C28H46NO10P
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.29
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1COCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C28H46NO10P/c1-2-3-4-5-6-7-8-9-12-18-36-24-14-11-10-13-22(24)15-16-27(30)38-26-21-35-19-17-25(26)39-40(33,34)37-20-23(29)28(31)32/h10-11,13-14,23,25-26H,2-9,12,15-21,29H2,1H3,(H,31,32)(H,33,34)/t23-,25+,26+/m0/s1
• InChIKey: FTEXYKVSENDFKC-SKBVVQJISA-N
• XLogP: 4.78
• TPSA: 163.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
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 (2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid (CID 78319667) is (2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1COCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid?

The InChIKey is FTEXYKVSENDFKC-SKBVVQJISA-N. The full InChI is InChI=1S/C28H46NO10P/c1-2-3-4-5-6-7-8-9-12-18-36-24-14-11-10-13-22(24)15-16-27(30)38-26-21-35-19-17-25(26)39-40(33,34)37-20-23(29)28(31)32/h10-11,13-14,23,25-26H,2-9,12,15-21,29H2,1H3,(H,31,32)(H,33,34)/t23-,25+,26+/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid has a molecular weight of 587.65 g/mol, XLogP of 4.78, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 78319667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).