2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid

C27H40NO7P — CID 166644595

About 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid

2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid (PubChem CID 166644595) has the molecular formula C27H40NO7P and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid
• PubChem CID: 166644595
• Molecular Formula: C27H40NO7P
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.25
• IUPAC Name: 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OP(=O)(NC(C)C(=O)O)C(=O)OCC
• InChI: InChI=1S/C27H40NO7P/c1-7-9-10-11-20-15-23(29)25(22-14-18(5)12-13-21(22)17(3)4)24(16-20)35-36(33,27(32)34-8-2)28-19(6)26(30)31/h14-16,19,21-22,29H,3,7-13H2,1-2,4-6H3,(H,28,33)(H,30,31)/t19?,21-,22+,36?/m0/s1
• InChIKey: CRHDHYRPYQHIPV-ABJSYMGQSA-N
• XLogP: 6.93
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid (CID 166644595) is 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid.

What is the SMILES notation for 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid?

The canonical SMILES for 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OP(=O)(NC(C)C(=O)O)C(=O)OCC.

What is the InChIKey of 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid?

The InChIKey is CRHDHYRPYQHIPV-ABJSYMGQSA-N. The full InChI is InChI=1S/C27H40NO7P/c1-7-9-10-11-20-15-23(29)25(22-14-18(5)12-13-21(22)17(3)4)24(16-20)35-36(33,27(32)34-8-2)28-19(6)26(30)31/h14-16,19,21-22,29H,3,7-13H2,1-2,4-6H3,(H,28,33)(H,30,31)/t19?,21-,22+,36?/m0/s1.

What are the key properties of 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid?

2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid has a molecular weight of 521.59 g/mol, XLogP of 6.93, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid is sourced from PubChem (CID 166644595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).