(2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid

C27H38N2O6 — CID 134282371

About (2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid

(2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid (PubChem CID 134282371) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid
• PubChem CID: 134282371
• Molecular Formula: C27H38N2O6
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.27
• IUPAC Name: (2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid
• SMILES: Cc1c(OCCCN[C@@H](CO)C(=O)O)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C
• InChI: InChI=1S/C27H38N2O6/c1-19-22(7-3-9-25(19)34-15-5-12-28-24(18-30)27(32)33)23-8-4-10-26(20(23)2)35-16-6-13-29-14-11-21(31)17-29/h3-4,7-10,21,24,28,30-31H,5-6,11-18H2,1-2H3,(H,32,33)/t21-,24+/m1/s1
• InChIKey: DUVZEIJFDLDKKP-QPPBQGQZSA-N
• XLogP: 2.61
• TPSA: 111.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid?

The IUPAC name of (2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid (CID 134282371) is (2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid.

What is the SMILES notation for (2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid?

The canonical SMILES for (2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid is Cc1c(OCCCN[C@@H](CO)C(=O)O)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C.

What is the InChIKey of (2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid?

The InChIKey is DUVZEIJFDLDKKP-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-19-22(7-3-9-25(19)34-15-5-12-28-24(18-30)27(32)33)23-8-4-10-26(20(23)2)35-16-6-13-29-14-11-21(31)17-29/h3-4,7-10,21,24,28,30-31H,5-6,11-18H2,1-2H3,(H,32,33)/t21-,24+/m1/s1.

What are the key properties of (2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid?

(2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid has a molecular weight of 486.61 g/mol, XLogP of 2.61, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid is sourced from PubChem (CID 134282371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).