aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate

C21H36AlNO13P3+3 — CID 173363857

IUPACaluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
SMILESCCO[P+](=O)[O-].CCO[P+](=O)[O-].CCO[P+](=O)[O-].COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC.[Al+3]
InChIInChI=1S/C15H21NO4.3C2H5O3P.Al/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5;3*1-2-5-6(3)4;/h6-8,12H,9H2,1-5H3;3*2H2,1H3;/q;;;;+3
InChIKeyOPGKLLCACRCMII-UHFFFAOYSA-N
MW630.42 g/mol
LogP1.59
Rot. Bonds11

About aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate

aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate (PubChem CID 173363857) has the molecular formula C21H36AlNO13P3+3 and a molecular weight of 630.42 g/mol. Its IUPAC name is aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namealuminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
PubChem CID173363857
Molecular FormulaC21H36AlNO13P3+3
Molecular Weight630.42 g/mol
Exact Mass630.12
IUPAC Namealuminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
SMILESCCO[P+](=O)[O-].CCO[P+](=O)[O-].CCO[P+](=O)[O-].COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC.[Al+3]
InChIInChI=1S/C15H21NO4.3C2H5O3P.Al/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5;3*1-2-5-6(3)4;/h6-8,12H,9H2,1-5H3;3*2H2,1H3;/q;;;;+3
InChIKeyOPGKLLCACRCMII-UHFFFAOYSA-N
XLogP1.59
TPSA203.92 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.42
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
methyl (2S)-2-(3-hydroxy-N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 57493569
methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
CID 21434150
methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate
CID 13209079
(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 87993525
(2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 91747601
methyl N-(1H-benzimidazol-2-yl)carbamate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 53463240
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
CID 12899215
2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid
CID 117065479
methyl 2-(2-ethyl-6-methyl-N-(2-phenylacetyl)anilino)propanoate
CID 71156862
2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67072850

Frequently Asked Questions

What is the IUPAC name of aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The IUPAC name of aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate (CID 173363857) is aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate.
What is the SMILES notation for aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The canonical SMILES for aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate is CCO[P+](=O)[O-].CCO[P+](=O)[O-].CCO[P+](=O)[O-].COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC.[Al+3].
What is the InChIKey of aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The InChIKey is OPGKLLCACRCMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.3C2H5O3P.Al/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5;3*1-2-5-6(3)4;/h6-8,12H,9H2,1-5H3;3*2H2,1H3;/q;;;;+3.
What are the key properties of aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate has a molecular weight of 630.42 g/mol, XLogP of 1.59, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 173363857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).