2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid

C30H40N2O6 — CID 11307005

About 2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid

2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 11307005) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
• PubChem CID: 11307005
• Molecular Formula: C30H40N2O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.29
• IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
• SMILES: CCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)C(=O)O)c1
• InChI: InChI=1S/C30H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-17-31-28(33)25-14-12-13-23(18-25)20-32(29(34)30(35)36)21-24-15-16-26-27(19-24)38-22-37-26/h12-16,18-19H,2-11,17,20-22H2,1H3,(H,31,33)(H,35,36)
• InChIKey: VAMVKCGPUVNCSJ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 11307005) is 2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)C(=O)O)c1.

What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?

The InChIKey is VAMVKCGPUVNCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-17-31-28(33)25-14-12-13-23(18-25)20-32(29(34)30(35)36)21-24-15-16-26-27(19-24)38-22-37-26/h12-16,18-19H,2-11,17,20-22H2,1H3,(H,31,33)(H,35,36).

What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?

2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 524.66 g/mol, XLogP of 5.68, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 11307005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).