2-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid

C25H22BrNO6 — CID 124989442

About 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid

2-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid (PubChem CID 124989442) has the molecular formula C25H22BrNO6 and a molecular weight of 512.36 g/mol. Its IUPAC name is 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid
• PubChem CID: 124989442
• Molecular Formula: C25H22BrNO6
• Molecular Weight: 512.36 g/mol
• Exact Mass: 511.06
• IUPAC Name: 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid
• SMILES: C[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)COc1c(Br)cccc1C(=O)O
• InChI: InChI=1S/C25H22BrNO6/c1-16(18-6-3-2-4-7-18)27(13-17-10-11-21-22(12-17)33-15-32-21)23(28)14-31-24-19(25(29)30)8-5-9-20(24)26/h2-12,16H,13-15H2,1H3,(H,29,30)/t16-/m1/s1
• InChIKey: OUJLZNGYIWQCRC-MRXNPFEDSA-N
• XLogP: 5.04
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.36
LogP ≤ 5	5.04
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-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid?

The IUPAC name of 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid (CID 124989442) is 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid.

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

The canonical SMILES for 2-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid is C[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)COc1c(Br)cccc1C(=O)O.

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

The InChIKey is OUJLZNGYIWQCRC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H22BrNO6/c1-16(18-6-3-2-4-7-18)27(13-17-10-11-21-22(12-17)33-15-32-21)23(28)14-31-24-19(25(29)30)8-5-9-20(24)26/h2-12,16H,13-15H2,1H3,(H,29,30)/t16-/m1/s1.

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

2-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid has a molecular weight of 512.36 g/mol, XLogP of 5.04, 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-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid is sourced from PubChem (CID 124989442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).