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

C55H74N2O19P2 — CID 159808939

IUPACethyl (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
SMILESC.CCOC(=O)[C@H](C)N.CCOC(=O)[C@H](C)NP(=O)(COC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)Oc1ccccc1.COc1c(C)c2c(c(O)c1C/C=C(\C)COCP(=O)(O)Oc1ccccc1)C(=O)OC2
InChIInChI=1S/C27H34NO9P.C22H25O8P.C5H11NO2.CH4/c1-6-35-26(30)19(4)28-38(32,37-20-10-8-7-9-11-20)16-34-14-17(2)12-13-21-24(29)23-22(15-36-27(23)31)18(3)25(21)33-5;1-14(11-28-13-31(25,26)30-16-7-5-4-6-8-16)9-10-17-20(23)19-18(12-29-22(19)24)15(2)21(17)27-3;1-3-8-5(7)4(2)6;/h7-12,19,29H,6,13-16H2,1-5H3,(H,28,32);4-9,23H,10-13H2,1-3H3,(H,25,26);4H,3,6H2,1-2H3;1H4/b17-12+;14-9+;;/t19-,38?;;4-;/m0.0./s1
InChIKeyNKTPHSKYDBQAHS-DYHFXJFQSA-N
MW1129.14 g/mol
LogP9.30
Rot. Bonds24

About 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

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 (PubChem CID 159808939) has the molecular formula C55H74N2O19P2 and a molecular weight of 1129.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID159808939
Molecular FormulaC55H74N2O19P2
Molecular Weight1129.14 g/mol
Exact Mass1128.44
IUPAC Nameethyl (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
SMILESC.CCOC(=O)[C@H](C)N.CCOC(=O)[C@H](C)NP(=O)(COC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)Oc1ccccc1.COc1c(C)c2c(c(O)c1C/C=C(\C)COCP(=O)(O)Oc1ccccc1)C(=O)OC2
InChIInChI=1S/C27H34NO9P.C22H25O8P.C5H11NO2.CH4/c1-6-35-26(30)19(4)28-38(32,37-20-10-8-7-9-11-20)16-34-14-17(2)12-13-21-24(29)23-22(15-36-27(23)31)18(3)25(21)33-5;1-14(11-28-13-31(25,26)30-16-7-5-4-6-8-16)9-10-17-20(23)19-18(12-29-22(19)24)15(2)21(17)27-3;1-3-8-5(7)4(2)6;/h7-12,19,29H,6,13-16H2,1-5H3,(H,28,32);4-9,23H,10-13H2,1-3H3,(H,25,26);4H,3,6H2,1-2H3;1H4/b17-12+;14-9+;;/t19-,38?;;4-;/m0.0./s1
InChIKeyNKTPHSKYDBQAHS-DYHFXJFQSA-N
XLogP9.30
TPSA293.46 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.14
LogP ≤ 59.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid
CID 76543651
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one
CID 142962341
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
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
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
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
(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
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide
CID 159387167
ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate
CID 86750888
(E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide
CID 24749075

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCOC(=O)[C@H](C)N.CCOC(=O)[C@H](C)NP(=O)(COC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)Oc1ccccc1.COc1c(C)c2c(c(O)c1C/C=C(\C)COCP(=O)(O)Oc1ccccc1)C(=O)OC2.
What is the InChIKey of 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?
The InChIKey is NKTPHSKYDBQAHS-DYHFXJFQSA-N. The full InChI is InChI=1S/C27H34NO9P.C22H25O8P.C5H11NO2.CH4/c1-6-35-26(30)19(4)28-38(32,37-20-10-8-7-9-11-20)16-34-14-17(2)12-13-21-24(29)23-22(15-36-27(23)31)18(3)25(21)33-5;1-14(11-28-13-31(25,26)30-16-7-5-4-6-8-16)9-10-17-20(23)19-18(12-29-22(19)24)15(2)21(17)27-3;1-3-8-5(7)4(2)6;/h7-12,19,29H,6,13-16H2,1-5H3,(H,28,32);4-9,23H,10-13H2,1-3H3,(H,25,26);4H,3,6H2,1-2H3;1H4/b17-12+;14-9+;;/t19-,38?;;4-;/m0.0./s1.
What are the key properties of 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?
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 has a molecular weight of 1129.14 g/mol, XLogP of 9.30, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159808939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).