2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid

C19H32N2O8 — CID 150118378

About 2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid

2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 150118378) has the molecular formula C19H32N2O8 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 150118378
• Molecular Formula: C19H32N2O8
• Molecular Weight: 416.47 g/mol
• Exact Mass: 416.22
• IUPAC Name: 2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
• SMILES: COC(=O)N(CC(=O)OC(C)(C)C)CC1CCC(C(=O)OC(C)(C)C)N1C(=O)O
• InChI: InChI=1S/C19H32N2O8/c1-18(2,3)28-14(22)11-20(17(26)27-7)10-12-8-9-13(21(12)16(24)25)15(23)29-19(4,5)6/h12-13H,8-11H2,1-7H3,(H,24,25)
• InChIKey: DYSPGYNKEOSXOG-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.47
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid (CID 150118378) is 2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid is COC(=O)N(CC(=O)OC(C)(C)C)CC1CCC(C(=O)OC(C)(C)C)N1C(=O)O.

What is the InChIKey of 2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid?

The InChIKey is DYSPGYNKEOSXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O8/c1-18(2,3)28-14(22)11-20(17(26)27-7)10-12-8-9-13(21(12)16(24)25)15(23)29-19(4,5)6/h12-13H,8-11H2,1-7H3,(H,24,25).

What are the key properties of 2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid?

2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 416.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 150118378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).