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

C18H23N3O5 — CID 119188483

IUPAC2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
SMILESCOc1ccc(-c2noc(CCC(=O)NC(CC(C)C)C(=O)O)n2)cc1
InChIInChI=1S/C18H23N3O5/c1-11(2)10-14(18(23)24)19-15(22)8-9-16-20-17(21-26-16)12-4-6-13(25-3)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyUIORCDPNJMDWAK-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.29
Rot. Bonds9

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

2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid (PubChem CID 119188483) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
PubChem CID119188483
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
SMILESCOc1ccc(-c2noc(CCC(=O)NC(CC(C)C)C(=O)O)n2)cc1
InChIInChI=1S/C18H23N3O5/c1-11(2)10-14(18(23)24)19-15(22)8-9-16-20-17(21-26-16)12-4-6-13(25-3)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyUIORCDPNJMDWAK-UHFFFAOYSA-N
XLogP2.29
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
CID 119368338
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methyl-1-phenylbutyl)propanamide
CID 24688394
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylhexan-2-yl)propanamide
CID 18134897
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoic acid
CID 119223782
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760240
2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid
CID 119188396
(2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119361509
N-[(1R)-1-cyclopropylethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 42101944
methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate
CID 51065027
2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 119223600

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid (CID 119188483) is 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid is COc1ccc(-c2noc(CCC(=O)NC(CC(C)C)C(=O)O)n2)cc1.
What is the InChIKey of 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid?
The InChIKey is UIORCDPNJMDWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-11(2)10-14(18(23)24)19-15(22)8-9-16-20-17(21-26-16)12-4-6-13(25-3)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid?
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid has a molecular weight of 361.40 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119188483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).