3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid

C29H24N2O6 — CID 142547648

About 3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid

3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid (PubChem CID 142547648) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid
• PubChem CID: 142547648
• Molecular Formula: C29H24N2O6
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.16
• IUPAC Name: 3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid
• SMILES: O=C(O)CCc1cccc(NC(=O)Cc2cc3c(cc2NC(=O)c2ccc4ccccc4c2)OCO3)c1
• InChI: InChI=1S/C29H24N2O6/c32-27(30-23-7-3-4-18(12-23)8-11-28(33)34)15-22-14-25-26(37-17-36-25)16-24(22)31-29(35)21-10-9-19-5-1-2-6-20(19)13-21/h1-7,9-10,12-14,16H,8,11,15,17H2,(H,30,32)(H,31,35)(H,33,34)
• InChIKey: HMFSUJCSNVQUKW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid?

The IUPAC name of 3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid (CID 142547648) is 3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)Cc2cc3c(cc2NC(=O)c2ccc4ccccc4c2)OCO3)c1.

What is the InChIKey of 3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid?

The InChIKey is HMFSUJCSNVQUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6/c32-27(30-23-7-3-4-18(12-23)8-11-28(33)34)15-22-14-25-26(37-17-36-25)16-24(22)31-29(35)21-10-9-19-5-1-2-6-20(19)13-21/h1-7,9-10,12-14,16H,8,11,15,17H2,(H,30,32)(H,31,35)(H,33,34).

What are the key properties of 3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid?

3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid has a molecular weight of 496.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[6-(naphthalene-2-carbonylamino)-1,3-benzodioxol-5-yl]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 142547648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).