1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate

C25H40N2O10 — CID 159807756

About 1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate

1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate (PubChem CID 159807756) has the molecular formula C25H40N2O10 and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate
• PubChem CID: 159807756
• Molecular Formula: C25H40N2O10
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.27
• IUPAC Name: 1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate
• SMILES: COC(=O)C1=CN(C(C)=O)[C@H](C(=O)OC(C)(C)C)C1.COC(=O)CC[C@H](NC(C)=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19NO5.C12H21NO5/c1-8(15)14-7-9(11(16)18-5)6-10(14)12(17)19-13(2,3)4;1-8(14)13-9(6-7-10(15)17-5)11(16)18-12(2,3)4/h7,10H,6H2,1-5H3;9H,6-7H2,1-5H3,(H,13,14)/t10-;9-/m00/s1
• InChIKey: NKPSYLOARLCDEJ-CORIKADDSA-N
• XLogP: 1.79
• TPSA: 154.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate (CID 159807756) is 1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate is COC(=O)C1=CN(C(C)=O)[C@H](C(=O)OC(C)(C)C)C1.COC(=O)CC[C@H](NC(C)=O)C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate?

The InChIKey is NKPSYLOARLCDEJ-CORIKADDSA-N. The full InChI is InChI=1S/C13H19NO5.C12H21NO5/c1-8(15)14-7-9(11(16)18-5)6-10(14)12(17)19-13(2,3)4;1-8(14)13-9(6-7-10(15)17-5)11(16)18-12(2,3)4/h7,10H,6H2,1-5H3;9H,6-7H2,1-5H3,(H,13,14)/t10-;9-/m00/s1.

What are the key properties of 1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate?

1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate has a molecular weight of 528.60 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 5-O-methyl (2S)-2-acetamidopentanedioate;2-O-tert-butyl 4-O-methyl (2S)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate is sourced from PubChem (CID 159807756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).