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

C23H27NO5 — CID 14557668

IUPAC2,4-dibenzyl-5-(3-carboxypropylamino)-5-oxopentanoic acid
SMILESO=C(O)CCCNC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H27NO5/c25-21(26)12-7-13-24-22(27)19(14-17-8-3-1-4-9-17)16-20(23(28)29)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyQJELJDHYIVQIJV-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.16
Rot. Bonds12

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

2,4-dibenzyl-5-(3-carboxypropylamino)-5-oxopentanoic acid (PubChem CID 14557668) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2,4-dibenzyl-5-(3-carboxypropylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2,4-dibenzyl-5-(3-carboxypropylamino)-5-oxopentanoic acid
PubChem CID14557668
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2,4-dibenzyl-5-(3-carboxypropylamino)-5-oxopentanoic acid
SMILESO=C(O)CCCNC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H27NO5/c25-21(26)12-7-13-24-22(27)19(14-17-8-3-1-4-9-17)16-20(23(28)29)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyQJELJDHYIVQIJV-UHFFFAOYSA-N
XLogP3.16
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.16
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-carboxypropylamino)-5-oxopentanoic acid?
The IUPAC name of 2,4-dibenzyl-5-(3-carboxypropylamino)-5-oxopentanoic acid (CID 14557668) is 2,4-dibenzyl-5-(3-carboxypropylamino)-5-oxopentanoic acid.
What is the SMILES notation for 2,4-dibenzyl-5-(3-carboxypropylamino)-5-oxopentanoic acid?
The canonical SMILES for 2,4-dibenzyl-5-(3-carboxypropylamino)-5-oxopentanoic acid is O=C(O)CCCNC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2,4-dibenzyl-5-(3-carboxypropylamino)-5-oxopentanoic acid?
The InChIKey is QJELJDHYIVQIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c25-21(26)12-7-13-24-22(27)19(14-17-8-3-1-4-9-17)16-20(23(28)29)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 2,4-dibenzyl-5-(3-carboxypropylamino)-5-oxopentanoic acid?
2,4-dibenzyl-5-(3-carboxypropylamino)-5-oxopentanoic acid has a molecular weight of 397.47 g/mol, XLogP of 3.16, 12 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-carboxypropylamino)-5-oxopentanoic acid is sourced from PubChem (CID 14557668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).