3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride

C28H35ClN2O5 — CID 11504495

About 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride

3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride (PubChem CID 11504495) has the molecular formula C28H35ClN2O5 and a molecular weight of 515.05 g/mol. Its IUPAC name is 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride
• PubChem CID: 11504495
• Molecular Formula: C28H35ClN2O5
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.22
• IUPAC Name: 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride
• SMILES: CC(=O)O[C@H](CNC(C)(C)CC1Cc2ccccc2C1)COc1cc(CCC(=O)O)ccc1C#N.Cl
• InChI: InChI=1S/C28H34N2O5.ClH/c1-19(31)35-25(18-34-26-14-20(9-11-27(32)33)8-10-24(26)16-29)17-30-28(2,3)15-21-12-22-6-4-5-7-23(22)13-21;/h4-8,10,14,21,25,30H,9,11-13,15,17-18H2,1-3H3,(H,32,33);1H/t25-;/m1./s1
• InChIKey: AJNOLLLYYIJGKB-VQIWEWKSSA-N
• XLogP: 4.48
• TPSA: 108.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride?

The IUPAC name of 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride (CID 11504495) is 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride?

The canonical SMILES for 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride is CC(=O)O[C@H](CNC(C)(C)CC1Cc2ccccc2C1)COc1cc(CCC(=O)O)ccc1C#N.Cl.

What is the InChIKey of 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride?

The InChIKey is AJNOLLLYYIJGKB-VQIWEWKSSA-N. The full InChI is InChI=1S/C28H34N2O5.ClH/c1-19(31)35-25(18-34-26-14-20(9-11-27(32)33)8-10-24(26)16-29)17-30-28(2,3)15-21-12-22-6-4-5-7-23(22)13-21;/h4-8,10,14,21,25,30H,9,11-13,15,17-18H2,1-3H3,(H,32,33);1H/t25-;/m1./s1.

What are the key properties of 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride?

3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride has a molecular weight of 515.05 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 11504495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).