(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid

C17H21N3O5 — CID 119368338

IUPAC(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2noc(CCC(=O)N[C@@H](C(=O)O)C(C)C)n2)cc1
InChIInChI=1S/C17H21N3O5/c1-10(2)15(17(22)23)18-13(21)8-9-14-19-16(20-25-14)11-4-6-12(24-3)7-5-11/h4-7,10,15H,8-9H2,1-3H3,(H,18,21)(H,22,23)/t15-/m1/s1
InChIKeyXEVGFZVSTBIGCZ-OAHLLOKOSA-N
MW347.37 g/mol
LogP1.90
Rot. Bonds8

About (2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid

(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid (PubChem CID 119368338) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
PubChem CID119368338
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2noc(CCC(=O)N[C@@H](C(=O)O)C(C)C)n2)cc1
InChIInChI=1S/C17H21N3O5/c1-10(2)15(17(22)23)18-13(21)8-9-14-19-16(20-25-14)11-4-6-12(24-3)7-5-11/h4-7,10,15H,8-9H2,1-3H3,(H,18,21)(H,22,23)/t15-/m1/s1
InChIKeyXEVGFZVSTBIGCZ-OAHLLOKOSA-N
XLogP1.90
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
CID 95773608
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 119188483
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760240
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylhexan-2-yl)propanamide
CID 18134897
N-[(1R)-1-cyclopropylethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 42101944
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methyl-1-phenylbutyl)propanamide
CID 24688394
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100754420
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoic acid
CID 119223782
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 42886980
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 51064825
N-(1-amino-2,3-dimethylbutan-2-yl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119608419

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid (CID 119368338) is (2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid is COc1ccc(-c2noc(CCC(=O)N[C@@H](C(=O)O)C(C)C)n2)cc1.
What is the InChIKey of (2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid?
The InChIKey is XEVGFZVSTBIGCZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-10(2)15(17(22)23)18-13(21)8-9-14-19-16(20-25-14)11-4-6-12(24-3)7-5-11/h4-7,10,15H,8-9H2,1-3H3,(H,18,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid?
(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid has a molecular weight of 347.37 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119368338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).