2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid

C36H36N2O9 — CID 22262732

IUPAC2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
SMILESCN(Cc1ccccc1)C(=O)C(N)c1ccccc1.Cc1ccccc1C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1C
InChIInChI=1S/C20H18O8.C16H18N2O/c1-11-7-3-5-9-13(11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-10-6-4-8-12(14)2;1-18(12-13-8-4-2-5-9-13)16(19)15(17)14-10-6-3-7-11-14/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);2-11,15H,12,17H2,1H3
InChIKeyXXEXAERJXUGXBC-UHFFFAOYSA-N
MW640.69 g/mol
LogP3.35
Rot. Bonds11

About 2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid

2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid (PubChem CID 22262732) has the molecular formula C36H36N2O9 and a molecular weight of 640.69 g/mol. Its IUPAC name is 2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid.

Molecular Properties

Compound Name2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
PubChem CID22262732
Molecular FormulaC36H36N2O9
Molecular Weight640.69 g/mol
Exact Mass640.24
IUPAC Name2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
SMILESCN(Cc1ccccc1)C(=O)C(N)c1ccccc1.Cc1ccccc1C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1C
InChIInChI=1S/C20H18O8.C16H18N2O/c1-11-7-3-5-9-13(11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-10-6-4-8-12(14)2;1-18(12-13-8-4-2-5-9-13)16(19)15(17)14-10-6-3-7-11-14/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);2-11,15H,12,17H2,1H3
InChIKeyXXEXAERJXUGXBC-UHFFFAOYSA-N
XLogP3.35
TPSA195.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.69
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid?
The IUPAC name of 2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid (CID 22262732) is 2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid.
What is the SMILES notation for 2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid?
The canonical SMILES for 2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid is CN(Cc1ccccc1)C(=O)C(N)c1ccccc1.Cc1ccccc1C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1C.
What is the InChIKey of 2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid?
The InChIKey is XXEXAERJXUGXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8.C16H18N2O/c1-11-7-3-5-9-13(11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-10-6-4-8-12(14)2;1-18(12-13-8-4-2-5-9-13)16(19)15(17)14-10-6-3-7-11-14/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);2-11,15H,12,17H2,1H3.
What are the key properties of 2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid?
2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid has a molecular weight of 640.69 g/mol, XLogP of 3.35, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid is sourced from PubChem (CID 22262732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).