methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate

C24H36F2NO4P — CID 155575573

About methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate

methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate (PubChem CID 155575573) has the molecular formula C24H36F2NO4P and a molecular weight of 471.53 g/mol. Its IUPAC name is methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate
• PubChem CID: 155575573
• Molecular Formula: C24H36F2NO4P
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.24
• IUPAC Name: methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate
• SMILES: CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP(N[C@@H](C)C(=O)OC)C(C)(F)F)c1
• InChI: InChI=1S/C24H36F2NO4P/c1-6-7-8-11-18-14-20(28)22(19-12-9-10-16(2)13-19)21(15-18)31-32(24(4,25)26)27-17(3)23(29)30-5/h13-15,17,19,27-28H,6-12H2,1-5H3/t17-,19?,32?/m0/s1
• InChIKey: AEHWFHVOFBYJTD-KUSSZLRCSA-N
• XLogP: 6.79
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	6.79
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate (CID 155575573) is methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP(N[C@@H](C)C(=O)OC)C(C)(F)F)c1.

What is the InChIKey of methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate?

The InChIKey is AEHWFHVOFBYJTD-KUSSZLRCSA-N. The full InChI is InChI=1S/C24H36F2NO4P/c1-6-7-8-11-18-14-20(28)22(19-12-9-10-16(2)13-19)21(15-18)31-32(24(4,25)26)27-17(3)23(29)30-5/h13-15,17,19,27-28H,6-12H2,1-5H3/t17-,19?,32?/m0/s1.

What are the key properties of methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate?

methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate has a molecular weight of 471.53 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate is sourced from PubChem (CID 155575573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).