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

C33H42N2O3S — CID 143905676

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

2-[4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]phenyl]acetic acid (PubChem CID 143905676) has the molecular formula C33H42N2O3S and a molecular weight of 546.78 g/mol. Its IUPAC name is 2-[4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]phenyl]acetic acid
• PubChem CID: 143905676
• Molecular Formula: C33H42N2O3S
• Molecular Weight: 546.78 g/mol
• Exact Mass: 546.29
• IUPAC Name: 2-[4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]phenyl]acetic acid
• SMILES: CCc1cc(-c2ccc(CC(=O)O)cc2)ccc1SN(C)C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
• InChI: InChI=1S/C33H42N2O3S/c1-5-25-19-29(26-12-10-23(11-13-26)18-32(37)38)14-15-31(25)39-35(4)22-30(36)21-34-33(2,3)20-24-16-27-8-6-7-9-28(27)17-24/h6-15,19,24,30,34,36H,5,16-18,20-22H2,1-4H3,(H,37,38)/t30-/m1/s1
• InChIKey: XAICYKFUIMGHQF-SSEXGKCCSA-N
• XLogP: 6.02
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.78
LogP ≤ 5	6.02
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 2-[4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]phenyl]acetic acid (CID 143905676) is 2-[4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]phenyl]acetic acid is CCc1cc(-c2ccc(CC(=O)O)cc2)ccc1SN(C)C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.

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

The InChIKey is XAICYKFUIMGHQF-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H42N2O3S/c1-5-25-19-29(26-12-10-23(11-13-26)18-32(37)38)14-15-31(25)39-35(4)22-30(36)21-34-33(2,3)20-24-16-27-8-6-7-9-28(27)17-24/h6-15,19,24,30,34,36H,5,16-18,20-22H2,1-4H3,(H,37,38)/t30-/m1/s1.

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

2-[4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]phenyl]acetic acid has a molecular weight of 546.78 g/mol, XLogP of 6.02, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]phenyl]acetic acid is sourced from PubChem (CID 143905676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).