2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid

C22H27NO4 — CID 14557702

IUPAC2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid
SMILESO=C(O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCCO
InChIInChI=1S/C22H27NO4/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)
InChIKeyQAZJFVWJXZJTMB-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.68
Rot. Bonds11

About 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid

2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid (PubChem CID 14557702) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid
PubChem CID14557702
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid
SMILESO=C(O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCCO
InChIInChI=1S/C22H27NO4/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)
InChIKeyQAZJFVWJXZJTMB-UHFFFAOYSA-N
XLogP2.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid?
The IUPAC name of 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid (CID 14557702) is 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid.
What is the SMILES notation for 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid?
The canonical SMILES for 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid is O=C(O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCCO.
What is the InChIKey of 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid?
The InChIKey is QAZJFVWJXZJTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/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).
What are the key properties of 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid?
2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid has a molecular weight of 369.46 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoic acid is sourced from PubChem (CID 14557702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).