(E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid

C28H37NO4 — CID 69324275

About (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid

(E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid (PubChem CID 69324275) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid
• PubChem CID: 69324275
• Molecular Formula: C28H37NO4
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.27
• IUPAC Name: (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid
• SMILES: Cc1ccc(/C=C/C(=O)O)c([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1
• InChI: InChI=1S/C28H37NO4/c1-19-9-10-22(11-12-27(31)32)26(13-19)20(2)33-18-25(30)17-29-28(3,4)16-21-14-23-7-5-6-8-24(23)15-21/h5-13,20-21,25,29-30H,14-18H2,1-4H3,(H,31,32)/b12-11+/t20-,25-/m1/s1
• InChIKey: GZILUKRGDDOFKV-WYHMZLQWSA-N
• XLogP: 4.70
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid (CID 69324275) is (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)c([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1.

What is the InChIKey of (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid?

The InChIKey is GZILUKRGDDOFKV-WYHMZLQWSA-N. The full InChI is InChI=1S/C28H37NO4/c1-19-9-10-22(11-12-27(31)32)26(13-19)20(2)33-18-25(30)17-29-28(3,4)16-21-14-23-7-5-6-8-24(23)15-21/h5-13,20-21,25,29-30H,14-18H2,1-4H3,(H,31,32)/b12-11+/t20-,25-/m1/s1.

What are the key properties of (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid?

(E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid has a molecular weight of 451.61 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 69324275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).