5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid

C24H28N2O4 — CID 91442004

IUPAC5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCC(CNC(=O)CCc1ccccc1)CC1=NOC(Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C24H28N2O4/c1-18(17-25-22(27)13-12-19-8-4-2-5-9-19)14-21-16-24(23(28)29,30-26-21)15-20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3,(H,25,27)(H,28,29)
InChIKeyHNOUKNTZWBBVSE-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.60
Rot. Bonds10

About 5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid

5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 91442004) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid
PubChem CID91442004
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCC(CNC(=O)CCc1ccccc1)CC1=NOC(Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C24H28N2O4/c1-18(17-25-22(27)13-12-19-8-4-2-5-9-19)14-21-16-24(23(28)29,30-26-21)15-20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3,(H,25,27)(H,28,29)
InChIKeyHNOUKNTZWBBVSE-UHFFFAOYSA-N
XLogP3.60
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid (CID 91442004) is 5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid is CC(CNC(=O)CCc1ccccc1)CC1=NOC(Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of 5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is HNOUKNTZWBBVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-18(17-25-22(27)13-12-19-8-4-2-5-9-19)14-21-16-24(23(28)29,30-26-21)15-20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid?
5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[2-methyl-3-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 91442004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).