sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate

C22H26NNaO4 — CID 23697928

IUPACsodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
SMILESO=C([O-])C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCCO.[Na+]
InChIInChI=1S/C22H27NO4.Na/c24-13-7-12-23-21(25)19(14-17-8-3-1-4-9-17)16-20(22(26)27)15-18-10-5-2-6-11-18;/h1-6,8-11,19-20,24H,7,12-16H2,(H,23,25)(H,26,27);/q;+1/p-1
InChIKeySQVICQOEGHDISU-UHFFFAOYSA-M
MW391.44 g/mol
LogP-1.65
Rot. Bonds11

About sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate

sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate (PubChem CID 23697928) has the molecular formula C22H26NNaO4 and a molecular weight of 391.44 g/mol. Its IUPAC name is sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate.

Molecular Properties

Compound Namesodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
PubChem CID23697928
Molecular FormulaC22H26NNaO4
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Namesodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
SMILESO=C([O-])C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCCO.[Na+]
InChIInChI=1S/C22H27NO4.Na/c24-13-7-12-23-21(25)19(14-17-8-3-1-4-9-17)16-20(22(26)27)15-18-10-5-2-6-11-18;/h1-6,8-11,19-20,24H,7,12-16H2,(H,23,25)(H,26,27);/q;+1/p-1
InChIKeySQVICQOEGHDISU-UHFFFAOYSA-M
XLogP-1.65
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate?
The IUPAC name of sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate (CID 23697928) is sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate.
What is the SMILES notation for sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate?
The canonical SMILES for sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate is O=C([O-])C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCCO.[Na+].
What is the InChIKey of sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate?
The InChIKey is SQVICQOEGHDISU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27NO4.Na/c24-13-7-12-23-21(25)19(14-17-8-3-1-4-9-17)16-20(22(26)27)15-18-10-5-2-6-11-18;/h1-6,8-11,19-20,24H,7,12-16H2,(H,23,25)(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate?
sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate has a molecular weight of 391.44 g/mol, XLogP of -1.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate is sourced from PubChem (CID 23697928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).