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

C36H36N2O9 — CID 68954864

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

(2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid (PubChem CID 68954864) has the molecular formula C36H36N2O9 and a molecular weight of 640.69 g/mol. Its IUPAC name is (2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
• PubChem CID: 68954864
• Molecular Formula: C36H36N2O9
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.24
• IUPAC Name: (2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
• SMILES: CN(Cc1ccccc1)C(=O)[C@@H](N)c1ccccc1.Cc1ccccc1C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1C
• InChI: 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/t;15-/m.0/s1
• InChIKey: XXEXAERJXUGXBC-OUSDXWPNSA-N
• XLogP: 3.35
• TPSA: 195.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid?

The IUPAC name of (2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid (CID 68954864) is (2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid.

What is the SMILES notation for (2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid?

The canonical SMILES for (2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid is CN(Cc1ccccc1)C(=O)[C@@H](N)c1ccccc1.Cc1ccccc1C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1C.

What is the InChIKey of (2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid?

The InChIKey is XXEXAERJXUGXBC-OUSDXWPNSA-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/t;15-/m.0/s1.

What are the key properties of (2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid?

(2S)-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 (2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid is sourced from PubChem (CID 68954864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).