2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid

C20H25NO6 — CID 148656745

IUPAC2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid
SMILESCCC(C)(C)OC(Cc1ccc(-c2c(C)noc2C)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C20H25NO6/c1-6-19(4,5)27-20(17(22)23,18(24)25)11-14-7-9-15(10-8-14)16-12(2)21-26-13(16)3/h7-10H,6,11H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyNMZKWHYNMCLNLD-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.61
Rot. Bonds8

About 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid

2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid (PubChem CID 148656745) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid.

Molecular Properties

Compound Name2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid
PubChem CID148656745
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid
SMILESCCC(C)(C)OC(Cc1ccc(-c2c(C)noc2C)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C20H25NO6/c1-6-19(4,5)27-20(17(22)23,18(24)25)11-14-7-9-15(10-8-14)16-12(2)21-26-13(16)3/h7-10H,6,11H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyNMZKWHYNMCLNLD-UHFFFAOYSA-N
XLogP3.61
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid?
The IUPAC name of 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid (CID 148656745) is 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid.
What is the SMILES notation for 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid?
The canonical SMILES for 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid is CCC(C)(C)OC(Cc1ccc(-c2c(C)noc2C)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid?
The InChIKey is NMZKWHYNMCLNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-6-19(4,5)27-20(17(22)23,18(24)25)11-14-7-9-15(10-8-14)16-12(2)21-26-13(16)3/h7-10H,6,11H2,1-5H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid?
2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid has a molecular weight of 375.42 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-methylbutan-2-yloxy)propanedioic acid is sourced from PubChem (CID 148656745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).