ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate

C25H36F3N2O7P — CID 11238385

IUPACethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCNC/C(C)=C/Cc1c(O)c2c(c(C)c1CC)COC2=O)OCC(F)(F)F
InChIInChI=1S/C25H36F3N2O7P/c1-6-18-16(4)20-13-36-24(33)21(20)22(31)19(18)9-8-15(3)12-29-10-11-38(34,37-14-25(26,27)28)30-17(5)23(32)35-7-2/h8,17,29,31H,6-7,9-14H2,1-5H3,(H,30,34)/b15-8+/t17-,38?/m0/s1
InChIKeyHIGXHZVUNHIWNG-YMDXHUGGSA-N
MW564.54 g/mol
LogP4.33
Rot. Bonds14

About ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate

ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate (PubChem CID 11238385) has the molecular formula C25H36F3N2O7P and a molecular weight of 564.54 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
PubChem CID11238385
Molecular FormulaC25H36F3N2O7P
Molecular Weight564.54 g/mol
Exact Mass564.22
IUPAC Nameethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCNC/C(C)=C/Cc1c(O)c2c(c(C)c1CC)COC2=O)OCC(F)(F)F
InChIInChI=1S/C25H36F3N2O7P/c1-6-18-16(4)20-13-36-24(33)21(20)22(31)19(18)9-8-15(3)12-29-10-11-38(34,37-14-25(26,27)28)30-17(5)23(32)35-7-2/h8,17,29,31H,6-7,9-14H2,1-5H3,(H,30,34)/b15-8+/t17-,38?/m0/s1
InChIKeyHIGXHZVUNHIWNG-YMDXHUGGSA-N
XLogP4.33
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate
CID 71210659
2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid
CID 67010234
6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one
CID 86610204
methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate
CID 88885069
[4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid
CID 72563637
[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl]phosphinic acid
CID 59794522
ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate
CID 71210664
ethyl (2S)-2-aminopropanoate;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-phenoxyphosphoryl]amino]propanoate;[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-phenoxyphosphinic acid;methane
CID 159808939
[(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid
CID 142962725
[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid
CID 67011550
methyl (E)-6-[6-ethyl-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 86749567
6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one
CID 58521239

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate (CID 11238385) is ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CCNC/C(C)=C/Cc1c(O)c2c(c(C)c1CC)COC2=O)OCC(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?
The InChIKey is HIGXHZVUNHIWNG-YMDXHUGGSA-N. The full InChI is InChI=1S/C25H36F3N2O7P/c1-6-18-16(4)20-13-36-24(33)21(20)22(31)19(18)9-8-15(3)12-29-10-11-38(34,37-14-25(26,27)28)30-17(5)23(32)35-7-2/h8,17,29,31H,6-7,9-14H2,1-5H3,(H,30,34)/b15-8+/t17-,38?/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?
ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate has a molecular weight of 564.54 g/mol, XLogP of 4.33, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 11238385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).