3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid

C24H29NO5 — CID 14557734

IUPAC3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid
SMILESCCOC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C24H29NO5/c1-2-30-24(29)21(16-19-11-7-4-8-12-19)17-20(15-18-9-5-3-6-10-18)23(28)25-14-13-22(26)27/h3-12,20-21H,2,13-17H2,1H3,(H,25,28)(H,26,27)
InChIKeyBOKZFCGMBRCCGJ-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.25
Rot. Bonds12

About 3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid

3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid (PubChem CID 14557734) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid
PubChem CID14557734
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid
SMILESCCOC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C24H29NO5/c1-2-30-24(29)21(16-19-11-7-4-8-12-19)17-20(15-18-9-5-3-6-10-18)23(28)25-14-13-22(26)27/h3-12,20-21H,2,13-17H2,1H3,(H,25,28)(H,26,27)
InChIKeyBOKZFCGMBRCCGJ-UHFFFAOYSA-N
XLogP3.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid?
The IUPAC name of 3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid (CID 14557734) is 3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid is CCOC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid?
The InChIKey is BOKZFCGMBRCCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-2-30-24(29)21(16-19-11-7-4-8-12-19)17-20(15-18-9-5-3-6-10-18)23(28)25-14-13-22(26)27/h3-12,20-21H,2,13-17H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid?
3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid has a molecular weight of 411.50 g/mol, XLogP of 3.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dibenzyl-5-ethoxy-5-oxopentanoyl)amino]propanoic acid is sourced from PubChem (CID 14557734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).