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

C17H24N2O4 — CID 167352446

IUPAC2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid
SMILES[2H]NC(=O)Cc1ccc(CC(C)(CC)/C(C)=N/OCC(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-4-17(3,12(2)19-23-11-16(21)22)10-14-7-5-13(6-8-14)9-15(18)20/h5-8H,4,9-11H2,1-3H3,(H2,18,20)(H,21,22)/b19-12+/i/hD
InChIKeyWNIHFWUTQKABRB-DPTRIYJLSA-N
MW321.40 g/mol
LogP2.15
Rot. Bonds9

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

2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid (PubChem CID 167352446) has the molecular formula C17H24N2O4 and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid
PubChem CID167352446
Molecular FormulaC17H24N2O4
Molecular Weight321.40 g/mol
Exact Mass321.18
IUPAC Name2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid
SMILES[2H]NC(=O)Cc1ccc(CC(C)(CC)/C(C)=N/OCC(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-4-17(3,12(2)19-23-11-16(21)22)10-14-7-5-13(6-8-14)9-15(18)20/h5-8H,4,9-11H2,1-3H3,(H2,18,20)(H,21,22)/b19-12+/i/hD
InChIKeyWNIHFWUTQKABRB-DPTRIYJLSA-N
XLogP2.15
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.15
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)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid
CID 167352428
2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid
CID 167352354
2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid
CID 167352440
2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid
CID 167352407
2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid
CID 79007723
2-(1,3-diphenylpropan-2-ylideneamino)oxyacetic acid
CID 12642600
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid
CID 167352462
2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid
CID 25055427
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
2-benzyl-2-methylbutanoate
CID 53446573
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid (CID 167352446) is 2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid is [2H]NC(=O)Cc1ccc(CC(C)(CC)/C(C)=N/OCC(=O)O)cc1.
What is the InChIKey of 2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid?
The InChIKey is WNIHFWUTQKABRB-DPTRIYJLSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-17(3,12(2)19-23-11-16(21)22)10-14-7-5-13(6-8-14)9-15(18)20/h5-8H,4,9-11H2,1-3H3,(H2,18,20)(H,21,22)/b19-12+/i/hD.
What are the key properties of 2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid?
2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid has a molecular weight of 321.40 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 167352446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).