2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid

C21H24N2O4 — CID 167352428

IUPAC2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid
SMILES[2H]NC(=O)Cc1ccc(CC(C)(/C(C)=N/OCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O4/c1-15(23-27-14-20(25)26)21(2,18-6-4-3-5-7-18)13-17-10-8-16(9-11-17)12-19(22)24/h3-11H,12-14H2,1-2H3,(H2,22,24)(H,25,26)/b23-15+/i/hD
InChIKeyNJSKBDZEUDFUKF-YBXRLKDHSA-N
MW369.44 g/mol
LogP2.69
Rot. Bonds9

About 2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid

2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid (PubChem CID 167352428) has the molecular formula C21H24N2O4 and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid
PubChem CID167352428
Molecular FormulaC21H24N2O4
Molecular Weight369.44 g/mol
Exact Mass369.18
IUPAC Name2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid
SMILES[2H]NC(=O)Cc1ccc(CC(C)(/C(C)=N/OCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O4/c1-15(23-27-14-20(25)26)21(2,18-6-4-3-5-7-18)13-17-10-8-16(9-11-17)12-19(22)24/h3-11H,12-14H2,1-2H3,(H2,22,24)(H,25,26)/b23-15+/i/hD
InChIKeyNJSKBDZEUDFUKF-YBXRLKDHSA-N
XLogP2.69
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid
CID 167352446
2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid
CID 167352407
2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid
CID 167352354
2-(1,3-diphenylpropan-2-ylideneamino)oxyacetic acid
CID 12642600
(2R)-N-(diaminomethylidene)-3-(4-methoxyphenyl)-2-methyl-2-phenylpropanamide
CID 90028508
2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid
CID 79007723
4-hydroxy-2-methyl-1,2-diphenylpentan-3-one
CID 174770449
2-methyl-2,3-diphenyl-N-propan-2-ylpropanamide
CID 110299373
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
methyl 2-methyl-2-phenylbutanoate
CID 562613
[1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate
CID 134984846
2-[[1-(1-benzofuran-2-yl)-2-(2,4,6-trimethylphenyl)ethylidene]amino]oxyacetic acid
CID 74323540

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid (CID 167352428) is 2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid is [2H]NC(=O)Cc1ccc(CC(C)(/C(C)=N/OCC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid?
The InChIKey is NJSKBDZEUDFUKF-YBXRLKDHSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(23-27-14-20(25)26)21(2,18-6-4-3-5-7-18)13-17-10-8-16(9-11-17)12-19(22)24/h3-11H,12-14H2,1-2H3,(H2,22,24)(H,25,26)/b23-15+/i/hD.
What are the key properties of 2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid?
2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid has a molecular weight of 369.44 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 167352428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).