3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid

C29H42ClNO4 — CID 89046489

About 3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid

3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid (PubChem CID 89046489) has the molecular formula C29H42ClNO4 and a molecular weight of 504.11 g/mol. Its IUPAC name is 3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid
• PubChem CID: 89046489
• Molecular Formula: C29H42ClNO4
• Molecular Weight: 504.11 g/mol
• Exact Mass: 503.28
• IUPAC Name: 3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid
• SMILES: CCC[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)C1=CC[C@@H](Cl)C=C1CCC(=O)O
• InChI: InChI=1S/C29H42ClNO4/c1-4-7-27(26-12-11-24(30)16-23(26)10-13-28(33)34)35-19-25(32)18-31-29(2,3)17-20-14-21-8-5-6-9-22(21)15-20/h5-6,8-9,12,16,20,24-25,27,31-32H,4,7,10-11,13-15,17-19H2,1-3H3,(H,33,34)/t24-,25-,27-/m1/s1
• InChIKey: IJNFRDISHKJMOY-RGSZASNESA-N
• XLogP: 5.43
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.11
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid?

The IUPAC name of 3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid (CID 89046489) is 3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid.

What is the SMILES notation for 3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid?

The canonical SMILES for 3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid is CCC[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)C1=CC[C@@H](Cl)C=C1CCC(=O)O.

What is the InChIKey of 3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid?

The InChIKey is IJNFRDISHKJMOY-RGSZASNESA-N. The full InChI is InChI=1S/C29H42ClNO4/c1-4-7-27(26-12-11-24(30)16-23(26)10-13-28(33)34)35-19-25(32)18-31-29(2,3)17-20-14-21-8-5-6-9-22(21)15-20/h5-6,8-9,12,16,20,24-25,27,31-32H,4,7,10-11,13-15,17-19H2,1-3H3,(H,33,34)/t24-,25-,27-/m1/s1.

What are the key properties of 3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid?

3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid has a molecular weight of 504.11 g/mol, XLogP of 5.43, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-chloro-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]cyclohexa-1,5-dien-1-yl]propanoic acid is sourced from PubChem (CID 89046489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).