3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid

C30H38N2O5 — CID 11706575

About 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid

3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid (PubChem CID 11706575) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid
• PubChem CID: 11706575
• Molecular Formula: C30H38N2O5
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid
• SMILES: CC(C)C(=O)O[C@H](CNC(C)(C)CC1Cc2ccccc2C1)COc1cc(CCC(=O)O)ccc1C#N
• InChI: InChI=1S/C30H38N2O5/c1-20(2)29(35)37-26(19-36-27-15-21(10-12-28(33)34)9-11-25(27)17-31)18-32-30(3,4)16-22-13-23-7-5-6-8-24(23)14-22/h5-9,11,15,20,22,26,32H,10,12-14,16,18-19H2,1-4H3,(H,33,34)/t26-/m1/s1
• InChIKey: ZPOJGOSSVFRAAJ-AREMUKBSSA-N
• XLogP: 4.70
• TPSA: 108.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid?

The IUPAC name of 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid (CID 11706575) is 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid?

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

What is the InChIKey of 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid?

The InChIKey is ZPOJGOSSVFRAAJ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-20(2)29(35)37-26(19-36-27-15-21(10-12-28(33)34)9-11-25(27)17-31)18-32-30(3,4)16-22-13-23-7-5-6-8-24(23)14-22/h5-9,11,15,20,22,26,32H,10,12-14,16,18-19H2,1-4H3,(H,33,34)/t26-/m1/s1.

What are the key properties of 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid?

3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid has a molecular weight of 506.64 g/mol, XLogP of 4.70, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 11706575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).