2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid

C29H32N2O6 — CID 154429137

About 2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid

2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid (PubChem CID 154429137) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid
• PubChem CID: 154429137
• Molecular Formula: C29H32N2O6
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid
• SMILES: CCCC[C@@H](C(=O)NCC(C(=O)O)c1ccc2c(c1)OCO2)n1cc(C)cc(Cc2ccccc2)c1=O
• InChI: InChI=1S/C29H32N2O6/c1-3-4-10-24(31-17-19(2)13-22(28(31)33)14-20-8-6-5-7-9-20)27(32)30-16-23(29(34)35)21-11-12-25-26(15-21)37-18-36-25/h5-9,11-13,15,17,23-24H,3-4,10,14,16,18H2,1-2H3,(H,30,32)(H,34,35)/t23?,24-/m0/s1
• InChIKey: IULBEWSVVZXXCS-CGAIIQECSA-N
• XLogP: 4.19
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid (CID 154429137) is 2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid is CCCC[C@@H](C(=O)NCC(C(=O)O)c1ccc2c(c1)OCO2)n1cc(C)cc(Cc2ccccc2)c1=O.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid?

The InChIKey is IULBEWSVVZXXCS-CGAIIQECSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-3-4-10-24(31-17-19(2)13-22(28(31)33)14-20-8-6-5-7-9-20)27(32)30-16-23(29(34)35)21-11-12-25-26(15-21)37-18-36-25/h5-9,11-13,15,17,23-24H,3-4,10,14,16,18H2,1-2H3,(H,30,32)(H,34,35)/t23?,24-/m0/s1.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid?

2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid has a molecular weight of 504.58 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid is sourced from PubChem (CID 154429137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).