2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid

C18H22ClN3O4 — CID 119188396

IUPAC2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCCc1nc(-c2ccc(Cl)cc2)no1)C(=O)O
InChIInChI=1S/C18H22ClN3O4/c1-11(2)10-14(18(24)25)20-15(23)4-3-5-16-21-17(22-26-16)12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyAMHPIVLFUMPFER-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.33
Rot. Bonds9

About 2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid

2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid (PubChem CID 119188396) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid
PubChem CID119188396
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCCc1nc(-c2ccc(Cl)cc2)no1)C(=O)O
InChIInChI=1S/C18H22ClN3O4/c1-11(2)10-14(18(24)25)20-15(23)4-3-5-16-21-17(22-26-16)12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyAMHPIVLFUMPFER-UHFFFAOYSA-N
XLogP3.33
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid
CID 119361173
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 51065244
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 119188483
methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate
CID 87040359
N-[(2S)-1-aminopropan-2-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanamide;hydrochloride
CID 120507694
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxypropyl)butanamide
CID 78866247
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoic acid
CID 119223782
(2R)-4-methyl-2-[4-(3-propyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
CID 119364174
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-[(2R)-pentan-2-yl]propanamide
CID 99641746
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101498

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid (CID 119188396) is 2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CCCc1nc(-c2ccc(Cl)cc2)no1)C(=O)O.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid?
The InChIKey is AMHPIVLFUMPFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-11(2)10-14(18(24)25)20-15(23)4-3-5-16-21-17(22-26-16)12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid?
2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid has a molecular weight of 379.84 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119188396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).