benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate

C22H22N4O5 — CID 10717101

IUPACbenzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate
SMILESNC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)CCc1nc(-c2ccccc2)no1
InChIInChI=1S/C22H22N4O5/c23-21(29)17(13-20(28)30-14-15-7-3-1-4-8-15)24-18(27)11-12-19-25-22(26-31-19)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H2,23,29)(H,24,27)/t17-/m0/s1
InChIKeyJRZOWPMAWCEOQA-KRWDZBQOSA-N
MW422.44 g/mol
LogP1.77
Rot. Bonds10

About benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate

benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate (PubChem CID 10717101) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate
PubChem CID10717101
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Namebenzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate
SMILESNC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)CCc1nc(-c2ccccc2)no1
InChIInChI=1S/C22H22N4O5/c23-21(29)17(13-20(28)30-14-15-7-3-1-4-8-15)24-18(27)11-12-19-25-22(26-31-19)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H2,23,29)(H,24,27)/t17-/m0/s1
InChIKeyJRZOWPMAWCEOQA-KRWDZBQOSA-N
XLogP1.77
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzhydryl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9192496
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
N-[(2R)-butan-2-yl]-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762142
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenylbutan-2-yl)propanamide
CID 133209751
(2,6-dichlorophenyl)methyl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 4855284
N-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9152122
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9181339
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-propylpropanamide
CID 3159509
N-benzhydryl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756426
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9270064
N-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55693843
N-naphthalen-2-yl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9191876

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate?
The IUPAC name of benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate (CID 10717101) is benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate.
What is the SMILES notation for benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate?
The canonical SMILES for benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate is NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)CCc1nc(-c2ccccc2)no1.
What is the InChIKey of benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate?
The InChIKey is JRZOWPMAWCEOQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N4O5/c23-21(29)17(13-20(28)30-14-15-7-3-1-4-8-15)24-18(27)11-12-19-25-22(26-31-19)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H2,23,29)(H,24,27)/t17-/m0/s1.
What are the key properties of benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate?
benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate has a molecular weight of 422.44 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-amino-4-oxo-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate is sourced from PubChem (CID 10717101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).