2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid

C26H25NO6 — CID 124977413

About 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid

2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid (PubChem CID 124977413) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid
• PubChem CID: 124977413
• Molecular Formula: C26H25NO6
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.17
• IUPAC Name: 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C)c2ccccc2)c1
• InChI: InChI=1S/C26H25NO6/c1-17-8-10-21(26(29)30)23(12-17)31-15-25(28)27(18(2)20-6-4-3-5-7-20)14-19-9-11-22-24(13-19)33-16-32-22/h3-13,18H,14-16H2,1-2H3,(H,29,30)/t18-/m0/s1
• InChIKey: LMAMSTWCIYFAFO-SFHVURJKSA-N
• XLogP: 4.59
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid?

The IUPAC name of 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid (CID 124977413) is 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid.

What is the SMILES notation for 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid?

The canonical SMILES for 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C)c2ccccc2)c1.

What is the InChIKey of 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid?

The InChIKey is LMAMSTWCIYFAFO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25NO6/c1-17-8-10-21(26(29)30)23(12-17)31-15-25(28)27(18(2)20-6-4-3-5-7-20)14-19-9-11-22-24(13-19)33-16-32-22/h3-13,18H,14-16H2,1-2H3,(H,29,30)/t18-/m0/s1.

What are the key properties of 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid?

2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 124977413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).