(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate

C20H24N2O3 — CID 6936481

IUPAC(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
SMILESCc1cccc(C)c1NC(=O)C[C@@H]([NH2+]CCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H24N2O3/c1-14-7-6-8-15(2)19(14)22-18(23)13-17(20(24)25)21-12-11-16-9-4-3-5-10-16/h3-10,17,21H,11-13H2,1-2H3,(H,22,23)(H,24,25)/t17-/m1/s1
InChIKeyRSENKHBUHQKOAG-QGZVFWFLSA-N
MW340.42 g/mol
LogP0.56
Rot. Bonds8

About (2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate

(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate (PubChem CID 6936481) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate.

Molecular Properties

Compound Name(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
PubChem CID6936481
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
SMILESCc1cccc(C)c1NC(=O)C[C@@H]([NH2+]CCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H24N2O3/c1-14-7-6-8-15(2)19(14)22-18(23)13-17(20(24)25)21-12-11-16-9-4-3-5-10-16/h3-10,17,21H,11-13H2,1-2H3,(H,22,23)(H,24,25)/t17-/m1/s1
InChIKeyRSENKHBUHQKOAG-QGZVFWFLSA-N
XLogP0.56
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 4671023
(2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
CID 748979
(2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 2140680
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
N-(2,6-dimethylphenyl)-2-(2-phenylethoxy)acetamide
CID 86871191
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylacetamide
CID 7676704
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590942
(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591210
N-[(1S)-3-(2,6-dimethylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 51870095

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate?
The IUPAC name of (2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate (CID 6936481) is (2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate.
What is the SMILES notation for (2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate?
The canonical SMILES for (2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate is Cc1cccc(C)c1NC(=O)C[C@@H]([NH2+]CCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate?
The InChIKey is RSENKHBUHQKOAG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14-7-6-8-15(2)19(14)22-18(23)13-17(20(24)25)21-12-11-16-9-4-3-5-10-16/h3-10,17,21H,11-13H2,1-2H3,(H,22,23)(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate?
(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate has a molecular weight of 340.42 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate is sourced from PubChem (CID 6936481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).