benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate

C20H23NO3 — CID 162747304

IUPACbenzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)c1ccc(CCC(N)=O)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,19(23)24-14-16-6-4-3-5-7-16)17-11-8-15(9-12-17)10-13-18(21)22/h3-9,11-12H,10,13-14H2,1-2H3,(H2,21,22)
InChIKeyPKJRIBSZWVUXQK-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.13
Rot. Bonds7

About benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate

benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate (PubChem CID 162747304) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate
PubChem CID162747304
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namebenzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)c1ccc(CCC(N)=O)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,19(23)24-14-16-6-4-3-5-7-16)17-11-8-15(9-12-17)10-13-18(21)22/h3-9,11-12H,10,13-14H2,1-2H3,(H2,21,22)
InChIKeyPKJRIBSZWVUXQK-UHFFFAOYSA-N
XLogP3.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
[4-(phenylcarbamoyl)phenyl]methyl 2-methyl-2-phenylpropanoate
CID 7984589
carbonic acid;3-phenylpropanamide
CID 174965682
ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate
CID 118254752
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
carbanide;3-phenylpropanamide;yttrium
CID 160557542
benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
CID 70398626
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
CID 156541712
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
3-[4-(3-amino-3-oxopropyl)phenyl]propanamide
CID 102388205
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate?
The IUPAC name of benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate (CID 162747304) is benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate is CC(C)(C(=O)OCc1ccccc1)c1ccc(CCC(N)=O)cc1.
What is the InChIKey of benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate?
The InChIKey is PKJRIBSZWVUXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,19(23)24-14-16-6-4-3-5-7-16)17-11-8-15(9-12-17)10-13-18(21)22/h3-9,11-12H,10,13-14H2,1-2H3,(H2,21,22).
What are the key properties of benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate?
benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate has a molecular weight of 325.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 162747304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).