2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid

C22H24N2O3 — CID 14557699

IUPAC2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid
SMILESN#CCCNC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H24N2O3/c23-12-7-13-24-21(25)19(14-17-8-3-1-4-9-17)16-20(22(26)27)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,13-16H2,(H,24,25)(H,26,27)
InChIKeyRRCCFRQCCJOFPS-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.21
Rot. Bonds10

About 2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid

2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid (PubChem CID 14557699) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid
PubChem CID14557699
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid
SMILESN#CCCNC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H24N2O3/c23-12-7-13-24-21(25)19(14-17-8-3-1-4-9-17)16-20(22(26)27)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,13-16H2,(H,24,25)(H,26,27)
InChIKeyRRCCFRQCCJOFPS-UHFFFAOYSA-N
XLogP3.21
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-5-Biphenyl-4-yl-4-(2-carboxy-ethylcarbamoyl)-pentanoic acid
CID 44292164
(2R,4S)-5-Biphenyl-4-yl-4-(4-carboxy-butyrylamino)-2-methyl-pentanoic acid
CID 11741513
2-Benzyl-4-(2-carboxy-ethylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557662
2-Benzyl-4-(1-carboxy-ethylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557663
2-Benzyl-4-(carboxymethyl-carbamoyl)-5-phenyl-pentanoic acid
CID 14557666
2-Benzyl-4-(3-carboxy-propylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557668
4-(2-Carboxy-ethylcarbamoyl)-2-phenethyl-6-phenyl-hexanoic acid
CID 14557712
N-(2-Phenethyl)glutaramic acid
CID 4301834
6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid
CID 446783
2-[(4-Phenylbutyl)carbamoyl]cyclohexanecarboxylic acid
CID 650565
4-Diphenylacetylamino-butyric acid
CID 1903637
4-({4-[(Diphenylacetyl)amino]butanoyl}amino)butanoic acid
CID 2846759

Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid?
The IUPAC name of 2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid (CID 14557699) is 2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid?
The canonical SMILES for 2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid is N#CCCNC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid?
The InChIKey is RRCCFRQCCJOFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c23-12-7-13-24-21(25)19(14-17-8-3-1-4-9-17)16-20(22(26)27)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,13-16H2,(H,24,25)(H,26,27).
What are the key properties of 2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid?
2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid has a molecular weight of 364.45 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-5-(2-cyanoethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 14557699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).