(2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

C18H22N2O4 — CID 2140680

IUPAC(2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESCCc1cccc(C)c1NC(=O)C[C@@H]([NH2+]Cc1ccco1)C(=O)[O-]
InChIInChI=1S/C18H22N2O4/c1-3-13-7-4-6-12(2)17(13)20-16(21)10-15(18(22)23)19-11-14-8-5-9-24-14/h4-9,15,19H,3,10-11H2,1-2H3,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyNQXDJLKNSVVSLB-OAHLLOKOSA-N
MW330.38 g/mol
LogP0.36
Rot. Bonds8

About (2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

(2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (PubChem CID 2140680) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
PubChem CID2140680
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESCCc1cccc(C)c1NC(=O)C[C@@H]([NH2+]Cc1ccco1)C(=O)[O-]
InChIInChI=1S/C18H22N2O4/c1-3-13-7-4-6-12(2)17(13)20-16(21)10-15(18(22)23)19-11-14-8-5-9-24-14/h4-9,15,19H,3,10-11H2,1-2H3,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyNQXDJLKNSVVSLB-OAHLLOKOSA-N
XLogP0.36
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate with MolForge

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Related Compounds

(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7166295
(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 6936481
(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate
CID 7018217
2-(furan-2-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 110484715
(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6963885
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9113169
(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7320147
4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 4918988
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 7570965
5-(2-ethyl-6-methylanilino)-5-oxopentanoate
CID 4740094
N-(2-ethyl-6-methylphenyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 42104009
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The IUPAC name of (2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (CID 2140680) is (2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is CCc1cccc(C)c1NC(=O)C[C@@H]([NH2+]Cc1ccco1)C(=O)[O-].
What is the InChIKey of (2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The InChIKey is NQXDJLKNSVVSLB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-13-7-4-6-12(2)17(13)20-16(21)10-15(18(22)23)19-11-14-8-5-9-24-14/h4-9,15,19H,3,10-11H2,1-2H3,(H,20,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
(2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate has a molecular weight of 330.38 g/mol, XLogP of 0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 2140680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).