(2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid

C32H35NO7 — CID 90964398

About (2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid

(2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid (PubChem CID 90964398) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid
• PubChem CID: 90964398
• Molecular Formula: C32H35NO7
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.24
• IUPAC Name: (2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid
• SMILES: O=C(O)[C@@H](O)[C@H](O)C(=O)Oc1ccc2c(c1)CC[C@H](c1ccc(OCCN3CCCC3)cc1)[C@@H]2c1ccccc1
• InChI: InChI=1S/C32H35NO7/c34-29(31(36)37)30(35)32(38)40-25-13-15-27-23(20-25)10-14-26(28(27)22-6-2-1-3-7-22)21-8-11-24(12-9-21)39-19-18-33-16-4-5-17-33/h1-3,6-9,11-13,15,20,26,28-30,34-35H,4-5,10,14,16-19H2,(H,36,37)/t26-,28+,29+,30+/m1/s1
• InChIKey: OKMIIKVNXKCXIZ-ZRJFKUPHSA-N
• XLogP: 3.73
• TPSA: 116.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid?

The IUPAC name of (2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid (CID 90964398) is (2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid.

What is the SMILES notation for (2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid?

The canonical SMILES for (2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid is O=C(O)[C@@H](O)[C@H](O)C(=O)Oc1ccc2c(c1)CC[C@H](c1ccc(OCCN3CCCC3)cc1)[C@@H]2c1ccccc1.

What is the InChIKey of (2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid?

The InChIKey is OKMIIKVNXKCXIZ-ZRJFKUPHSA-N. The full InChI is InChI=1S/C32H35NO7/c34-29(31(36)37)30(35)32(38)40-25-13-15-27-23(20-25)10-14-26(28(27)22-6-2-1-3-7-22)21-8-11-24(12-9-21)39-19-18-33-16-4-5-17-33/h1-3,6-9,11-13,15,20,26,28-30,34-35H,4-5,10,14,16-19H2,(H,36,37)/t26-,28+,29+,30+/m1/s1.

What are the key properties of (2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid?

(2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid has a molecular weight of 545.63 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid is sourced from PubChem (CID 90964398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).