2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid

C17H20N2O6 — CID 135590546

IUPAC2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid
SMILESCOc1cccc(OC)c1-c1nc(/C=N/C(C(=O)O)C(C)C)c(O)o1
InChIInChI=1S/C17H20N2O6/c1-9(2)14(16(20)21)18-8-10-17(22)25-15(19-10)13-11(23-3)6-5-7-12(13)24-4/h5-9,14,22H,1-4H3,(H,20,21)/b18-8+
InChIKeyZZCHVAHIFQEYRH-QGMBQPNBSA-N
MW348.36 g/mol
LogP2.59
Rot. Bonds7

About 2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid

2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid (PubChem CID 135590546) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid
PubChem CID135590546
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid
SMILESCOc1cccc(OC)c1-c1nc(/C=N/C(C(=O)O)C(C)C)c(O)o1
InChIInChI=1S/C17H20N2O6/c1-9(2)14(16(20)21)18-8-10-17(22)25-15(19-10)13-11(23-3)6-5-7-12(13)24-4/h5-9,14,22H,1-4H3,(H,20,21)/b18-8+
InChIKeyZZCHVAHIFQEYRH-QGMBQPNBSA-N
XLogP2.59
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

copper;2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanoic acid;hydrate
CID 5255158
2-amino-2-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82363351
methyl (2S)-2-[(2-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 11482060
4-[(6-methyl-2-pyridinyl)iminomethyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-ol
CID 5015995
(2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid
CID 138964075
3-[(E)-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one
CID 135751887
3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid
CID 102073340
4-ethyl-2-(2-fluoro-6-methoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 104842369
2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 116810992
2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid
CID 164824302
4-[[3-(trifluoromethyl)phenyl]iminomethyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-ol
CID 4526247
4-[(4-methoxyphenyl)iminomethyl]-2-naphthalen-1-yl-1,3-oxazol-5-ol
CID 5210378

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid (CID 135590546) is 2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid is COc1cccc(OC)c1-c1nc(/C=N/C(C(=O)O)C(C)C)c(O)o1.
What is the InChIKey of 2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid?
The InChIKey is ZZCHVAHIFQEYRH-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-9(2)14(16(20)21)18-8-10-17(22)25-15(19-10)13-11(23-3)6-5-7-12(13)24-4/h5-9,14,22H,1-4H3,(H,20,21)/b18-8+.
What are the key properties of 2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid?
2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid has a molecular weight of 348.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dimethoxyphenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]-3-methylbutanoic acid is sourced from PubChem (CID 135590546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).