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

C31H43N2O7P — CID 71210670

IUPACpropan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate
SMILESCCc1c(C)c2c(c(O)c1C/C=C(\C)CN(C)CCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)C(=O)OC2
InChIInChI=1S/C31H43N2O7P/c1-8-25-22(5)27-19-38-31(36)28(27)29(34)26(25)15-14-21(4)18-33(7)16-17-41(37,40-24-12-10-9-11-13-24)32-23(6)30(35)39-20(2)3/h9-14,20,23,34H,8,15-19H2,1-7H3,(H,32,37)/b21-14+/t23-,41?/m0/s1
InChIKeyVBLOPWPVUCAMFT-BWPWMWDMSA-N
MW586.67 g/mol
LogP5.56
Rot. Bonds14

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

propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 71210670) has the molecular formula C31H43N2O7P and a molecular weight of 586.67 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID71210670
Molecular FormulaC31H43N2O7P
Molecular Weight586.67 g/mol
Exact Mass586.28
IUPAC Namepropan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate
SMILESCCc1c(C)c2c(c(O)c1C/C=C(\C)CN(C)CCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)C(=O)OC2
InChIInChI=1S/C31H43N2O7P/c1-8-25-22(5)27-19-38-31(36)28(27)29(34)26(25)15-14-21(4)18-33(7)16-17-41(37,40-24-12-10-9-11-13-24)32-23(6)30(35)39-20(2)3/h9-14,20,23,34H,8,15-19H2,1-7H3,(H,32,37)/b21-14+/t23-,41?/m0/s1
InChIKeyVBLOPWPVUCAMFT-BWPWMWDMSA-N
XLogP5.56
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]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]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate
CID 71210664
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
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
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
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597
[(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid
CID 142962725
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid
CID 123986846
6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 57459871
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355587

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate (CID 71210670) is propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate is CCc1c(C)c2c(c(O)c1C/C=C(\C)CN(C)CCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)C(=O)OC2.
What is the InChIKey of propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is VBLOPWPVUCAMFT-BWPWMWDMSA-N. The full InChI is InChI=1S/C31H43N2O7P/c1-8-25-22(5)27-19-38-31(36)28(27)29(34)26(25)15-14-21(4)18-33(7)16-17-41(37,40-24-12-10-9-11-13-24)32-23(6)30(35)39-20(2)3/h9-14,20,23,34H,8,15-19H2,1-7H3,(H,32,37)/b21-14+/t23-,41?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 586.67 g/mol, XLogP of 5.56, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 71210670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).