3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid

C30H32N4O8 — CID 18315228

About 3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid

3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 18315228) has the molecular formula C30H32N4O8 and a molecular weight of 576.61 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 18315228
• Molecular Formula: C30H32N4O8
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.22
• IUPAC Name: 3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
• SMILES: COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2ccc3c(c2)OCO3)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C30H32N4O8/c1-19-5-3-4-6-22(19)32-30(39)33-23-9-7-20(13-25(23)40-2)15-27(35)31-16-28(36)34(12-11-29(37)38)17-21-8-10-24-26(14-21)42-18-41-24/h3-10,13-14H,11-12,15-18H2,1-2H3,(H,31,35)(H,37,38)(H2,32,33,39)
• InChIKey: XCODKQRTFBJGKH-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 155.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid (CID 18315228) is 3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid is COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2ccc3c(c2)OCO3)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?

The InChIKey is XCODKQRTFBJGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O8/c1-19-5-3-4-6-22(19)32-30(39)33-23-9-7-20(13-25(23)40-2)15-27(35)31-16-28(36)34(12-11-29(37)38)17-21-8-10-24-26(14-21)42-18-41-24/h3-10,13-14H,11-12,15-18H2,1-2H3,(H,31,35)(H,37,38)(H2,32,33,39).

What are the key properties of 3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?

3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 576.61 g/mol, XLogP of 3.54, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18315228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).