methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate

C16H18ClN3O4 — CID 87040359

IUPACmethyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H18ClN3O4/c1-10(16(22)23-2)18-13(21)4-3-5-14-19-15(20-24-14)11-6-8-12(17)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,21)/t10-/m0/s1
InChIKeyAFLIYVKXKQTCKV-JTQLQIEISA-N
MW351.79 g/mol
LogP2.39
Rot. Bonds7

About methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate

methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate (PubChem CID 87040359) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate
PubChem CID87040359
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Namemethyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H18ClN3O4/c1-10(16(22)23-2)18-13(21)4-3-5-14-19-15(20-24-14)11-6-8-12(17)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,21)/t10-/m0/s1
InChIKeyAFLIYVKXKQTCKV-JTQLQIEISA-N
XLogP2.39
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanamide;hydrochloride
CID 120507694
2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid
CID 119188396
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxypropyl)butanamide
CID 78866247
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 55649353
N-(3-aminobutyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 119495720
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94051750
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 58335940
(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide
CID 9470716
diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate
CID 33247967
(2R)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propylpropanamide
CID 9227893
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]butanamide
CID 55797848

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate (CID 87040359) is methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate is COC(=O)[C@H](C)NC(=O)CCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate?
The InChIKey is AFLIYVKXKQTCKV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-10(16(22)23-2)18-13(21)4-3-5-14-19-15(20-24-14)11-6-8-12(17)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,21)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate?
methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate has a molecular weight of 351.79 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate is sourced from PubChem (CID 87040359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).