3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid

C28H40N2O3S — CID 143905337

About 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid

3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid (PubChem CID 143905337) has the molecular formula C28H40N2O3S and a molecular weight of 484.71 g/mol. Its IUPAC name is 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid
• PubChem CID: 143905337
• Molecular Formula: C28H40N2O3S
• Molecular Weight: 484.71 g/mol
• Exact Mass: 484.28
• IUPAC Name: 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid
• SMILES: CCc1cc(CCC(=O)O)ccc1SN(C)C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
• InChI: InChI=1S/C28H40N2O3S/c1-5-22-14-20(11-13-27(32)33)10-12-26(22)34-30(4)19-25(31)18-29-28(2,3)17-21-15-23-8-6-7-9-24(23)16-21/h6-10,12,14,21,25,29,31H,5,11,13,15-19H2,1-4H3,(H,32,33)/t25-/m1/s1
• InChIKey: CQKCXKPIYIFVGF-RUZDIDTESA-N
• XLogP: 4.74
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.71
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid?

The IUPAC name of 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid (CID 143905337) is 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid.

What is the SMILES notation for 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid?

The canonical SMILES for 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid is CCc1cc(CCC(=O)O)ccc1SN(C)C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.

What is the InChIKey of 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid?

The InChIKey is CQKCXKPIYIFVGF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H40N2O3S/c1-5-22-14-20(11-13-27(32)33)10-12-26(22)34-30(4)19-25(31)18-29-28(2,3)17-21-15-23-8-6-7-9-24(23)16-21/h6-10,12,14,21,25,29,31H,5,11,13,15-19H2,1-4H3,(H,32,33)/t25-/m1/s1.

What are the key properties of 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid?

3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid has a molecular weight of 484.71 g/mol, XLogP of 4.74, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid is sourced from PubChem (CID 143905337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).