(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

C17H20N2O4 — CID 7166295

IUPAC(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESCc1cc(C)cc(NC(=O)C[C@@H]([NH2+]Cc2ccco2)C(=O)[O-])c1
InChIInChI=1S/C17H20N2O4/c1-11-6-12(2)8-13(7-11)19-16(20)9-15(17(21)22)18-10-14-4-3-5-23-14/h3-8,15,18H,9-10H2,1-2H3,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeyOYJDEDXXDKJAOP-OAHLLOKOSA-N
MW316.36 g/mol
LogP0.11
Rot. Bonds7

About (2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (PubChem CID 7166295) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
PubChem CID7166295
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESCc1cc(C)cc(NC(=O)C[C@@H]([NH2+]Cc2ccco2)C(=O)[O-])c1
InChIInChI=1S/C17H20N2O4/c1-11-6-12(2)8-13(7-11)19-16(20)9-15(17(21)22)18-10-14-4-3-5-23-14/h3-8,15,18H,9-10H2,1-2H3,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeyOYJDEDXXDKJAOP-OAHLLOKOSA-N
XLogP0.11
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6914905
(2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 2140680
(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7591646
(2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591656
(2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591635
(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate
CID 7018217
(2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6920657
(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7320147
4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 4918988
(3R)-3-(furan-2-ylmethylazaniumyl)-4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 7439600
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6963885

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The IUPAC name of (2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (CID 7166295) is (2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is Cc1cc(C)cc(NC(=O)C[C@@H]([NH2+]Cc2ccco2)C(=O)[O-])c1.
What is the InChIKey of (2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The InChIKey is OYJDEDXXDKJAOP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-6-12(2)8-13(7-11)19-16(20)9-15(17(21)22)18-10-14-4-3-5-23-14/h3-8,15,18H,9-10H2,1-2H3,(H,19,20)(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate has a molecular weight of 316.36 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 7166295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).