Ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate

C₂₇H₃₈NO₅P — CID 155575838

About Ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate

Ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate (PubChem CID 155575838) has the molecular formula C₂₇H₃₈NO₅P and a molecular weight of 487.58 g/mol. Its IUPAC name is ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: Ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate
• PubChem CID: 155575838
• Molecular Formula: C₂₇H₃₈NO₅P
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.25
• IUPAC Name: ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate
• SMILES: C=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)cc1OP(C)(=O)N[C@@H](C)C(=O)OCC
• InChI: InChI=1S/C27H38NO5P/c1-8-10-11-12-21-16-24(29)26(23-15-19(5)13-14-22(23)18(3)4)25(17-21)33-34(7,31)28-20(6)27(30)32-9-2/h13-17,20,29H,3,8-12H2,1-2,4-7H3,(H,28,31)/t20-,34?/m0/s1
• InChIKey: CBXNIFSWJAHXDX-FGKHMDTNSA-N
• XLogP: 6.88
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 Ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate?

The IUPAC name of Ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate (CID 155575838) is ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate.

What is the SMILES notation for Ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate?

The canonical SMILES for Ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate is C=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)cc1OP(C)(=O)N[C@@H](C)C(=O)OCC.

What is the InChIKey of Ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate?

The InChIKey is CBXNIFSWJAHXDX-FGKHMDTNSA-N. The full InChI is InChI=1S/C27H38NO5P/c1-8-10-11-12-21-16-24(29)26(23-15-19(5)13-14-22(23)18(3)4)25(17-21)33-34(7,31)28-20(6)27(30)32-9-2/h13-17,20,29H,3,8-12H2,1-2,4-7H3,(H,28,31)/t20-,34?/m0/s1.

What are the key properties of Ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate?

Ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate has a molecular weight of 487.58 g/mol, XLogP of 6.88, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 155575838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155575838 — identifiers, structure, computed properties (public domain)

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