3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid

C26H27N3O4 — CID 170337641

IUPAC3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid
SMILESCC(NC(=O)c1ccccc1CCC(=O)NC1CN(C(=O)O)C1)c1cccc2ccccc12
InChIInChI=1S/C26H27N3O4/c1-17(21-12-6-9-18-7-2-4-10-22(18)21)27-25(31)23-11-5-3-8-19(23)13-14-24(30)28-20-15-29(16-20)26(32)33/h2-12,17,20H,13-16H2,1H3,(H,27,31)(H,28,30)(H,32,33)
InChIKeyOMVKUKGCKPWDSH-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.74
Rot. Bonds7

About 3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid

3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid (PubChem CID 170337641) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid
PubChem CID170337641
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid
SMILESCC(NC(=O)c1ccccc1CCC(=O)NC1CN(C(=O)O)C1)c1cccc2ccccc12
InChIInChI=1S/C26H27N3O4/c1-17(21-12-6-9-18-7-2-4-10-22(18)21)27-25(31)23-11-5-3-8-19(23)13-14-24(30)28-20-15-29(16-20)26(32)33/h2-12,17,20H,13-16H2,1H3,(H,27,31)(H,28,30)(H,32,33)
InChIKeyOMVKUKGCKPWDSH-UHFFFAOYSA-N
XLogP3.74
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-naphthalen-1-ylethyl)-2-(3-oxo-3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 170337608
N-[(1R)-1-naphthalen-1-ylethyl]-2-[3-oxo-3-(2-prop-2-enoylhydrazinyl)propyl]benzamide
CID 170337643
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
(E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid
CID 170337684
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
CID 172875329
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride
CID 170337735
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
2-amino-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 131858457
2-ethylsulfanyl-N-(1-naphthalen-1-ylethyl)benzamide
CID 24624533
3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid
CID 23017411

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid (CID 170337641) is 3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid is CC(NC(=O)c1ccccc1CCC(=O)NC1CN(C(=O)O)C1)c1cccc2ccccc12.
What is the InChIKey of 3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid?
The InChIKey is OMVKUKGCKPWDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17(21-12-6-9-18-7-2-4-10-22(18)21)27-25(31)23-11-5-3-8-19(23)13-14-24(30)28-20-15-29(16-20)26(32)33/h2-12,17,20H,13-16H2,1H3,(H,27,31)(H,28,30)(H,32,33).
What are the key properties of 3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid?
3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid is sourced from PubChem (CID 170337641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).