methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium

C35H61N3O13PRh- — CID 158841527

IUPACmethyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium
SMILESCC(C)=CC=O.COC(=O)/C(=C/C=C(C)C)NC(C)=O.COC(=O)C(NC(C)=O)P(=O)(OC)OC.COC(=O)[C@H](CC=C(C)C)NC(C)=O.[CH2-]CC.[Rh]
InChIInChI=1S/C10H17NO3.C10H15NO3.C7H14NO6P.C5H8O.C3H7.Rh/c2*1-7(2)5-6-9(10(13)14-4)11-8(3)12;1-5(9)8-6(7(10)12-2)15(11,13-3)14-4;1-5(2)3-4-6;1-3-2;/h5,9H,6H2,1-4H3,(H,11,12);5-6H,1-4H3,(H,11,12);6H,1-4H3,(H,8,9);3-4H,1-2H3;1,3H2,2H3;/q;;;;-1;/b;9-6-;;;;/t9-;;;;;/m0...../s1
InChIKeyFZPBQCWXSYFMDY-FOWHOQJXSA-N
MW865.76 g/mol
LogP4.65
Rot. Bonds13

About methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium

methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium (PubChem CID 158841527) has the molecular formula C35H61N3O13PRh- and a molecular weight of 865.76 g/mol. Its IUPAC name is methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium.

Molecular Properties

Compound Namemethyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium
PubChem CID158841527
Molecular FormulaC35H61N3O13PRh-
Molecular Weight865.76 g/mol
Exact Mass865.30
IUPAC Namemethyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium
SMILESCC(C)=CC=O.COC(=O)/C(=C/C=C(C)C)NC(C)=O.COC(=O)C(NC(C)=O)P(=O)(OC)OC.COC(=O)[C@H](CC=C(C)C)NC(C)=O.[CH2-]CC.[Rh]
InChIInChI=1S/C10H17NO3.C10H15NO3.C7H14NO6P.C5H8O.C3H7.Rh/c2*1-7(2)5-6-9(10(13)14-4)11-8(3)12;1-5(9)8-6(7(10)12-2)15(11,13-3)14-4;1-5(2)3-4-6;1-3-2;/h5,9H,6H2,1-4H3,(H,11,12);5-6H,1-4H3,(H,11,12);6H,1-4H3,(H,8,9);3-4H,1-2H3;1,3H2,2H3;/q;;;;-1;/b;9-6-;;;;/t9-;;;;;/m0...../s1
InChIKeyFZPBQCWXSYFMDY-FOWHOQJXSA-N
XLogP4.65
TPSA218.80 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.76
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium with MolForge

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Related Compounds

ethane;methane;methyl (2Z)-2-acetamidopenta-2,4-dienoate;methyl (2S)-2-acetamidopentanoate;methyl (2S)-2-acetamidopent-4-enoate;rhodium
CID 160829932
ethyl 2-acetamido-2-dimethoxyphosphorylacetate
CID 66524865
methyl 2-acetamido-2-diethoxyphosphorylacetate
CID 19013464
(3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid
CID 88606475
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl (Z)-2-acetamido-5-methylhex-2-enoate
CID 101077092
methyl (E,2R)-2-acetamidooct-4-enoate
CID 134967402
methyl 2-dimethoxyphosphoryl-2-formamidoacetate
CID 14840773
dimethyl 2,7-diacetamido-4-triethoxysilyloct-4-enedioate
CID 123750354
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium?
The IUPAC name of methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium (CID 158841527) is methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium.
What is the SMILES notation for methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium?
The canonical SMILES for methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium is CC(C)=CC=O.COC(=O)/C(=C/C=C(C)C)NC(C)=O.COC(=O)C(NC(C)=O)P(=O)(OC)OC.COC(=O)[C@H](CC=C(C)C)NC(C)=O.[CH2-]CC.[Rh].
What is the InChIKey of methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium?
The InChIKey is FZPBQCWXSYFMDY-FOWHOQJXSA-N. The full InChI is InChI=1S/C10H17NO3.C10H15NO3.C7H14NO6P.C5H8O.C3H7.Rh/c2*1-7(2)5-6-9(10(13)14-4)11-8(3)12;1-5(9)8-6(7(10)12-2)15(11,13-3)14-4;1-5(2)3-4-6;1-3-2;/h5,9H,6H2,1-4H3,(H,11,12);5-6H,1-4H3,(H,11,12);6H,1-4H3,(H,8,9);3-4H,1-2H3;1,3H2,2H3;/q;;;;-1;/b;9-6-;;;;/t9-;;;;;/m0...../s1.
What are the key properties of methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium?
methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium has a molecular weight of 865.76 g/mol, XLogP of 4.65, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-2-dimethoxyphosphorylacetate;methyl (2Z)-2-acetamido-5-methylhexa-2,4-dienoate;methyl (2S)-2-acetamido-5-methylhex-4-enoate;3-methylbut-2-enal;propane;rhodium is sourced from PubChem (CID 158841527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).