(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate

C14H22N3O3+ — CID 7590900

IUPAC(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
SMILESCCc1ccc(NC(=O)C[C@@H]([NH2+]CC[NH3+])C(=O)[O-])cc1
InChIInChI=1S/C14H21N3O3/c1-2-10-3-5-11(6-4-10)17-13(18)9-12(14(19)20)16-8-7-15/h3-6,12,16H,2,7-9,15H2,1H3,(H,17,18)(H,19,20)/p+1/t12-/m1/s1
InChIKeyJHHQUEXRKSCMEG-GFCCVEGCSA-O
MW280.35 g/mol
LogP-2.50
Rot. Bonds8

About (2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate

(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate (PubChem CID 7590900) has the molecular formula C14H22N3O3+ and a molecular weight of 280.35 g/mol. Its IUPAC name is (2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
PubChem CID7590900
Molecular FormulaC14H22N3O3+
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
SMILESCCc1ccc(NC(=O)C[C@@H]([NH2+]CC[NH3+])C(=O)[O-])cc1
InChIInChI=1S/C14H21N3O3/c1-2-10-3-5-11(6-4-10)17-13(18)9-12(14(19)20)16-8-7-15/h3-6,12,16H,2,7-9,15H2,1H3,(H,17,18)(H,19,20)/p+1/t12-/m1/s1
InChIKeyJHHQUEXRKSCMEG-GFCCVEGCSA-O
XLogP-2.50
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-2.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590938
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590942
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592214
(2S)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592212
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7590922
(2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
CID 7421952
(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
CID 7591286
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate
CID 7591473
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate (CID 7590900) is (2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate is CCc1ccc(NC(=O)C[C@@H]([NH2+]CC[NH3+])C(=O)[O-])cc1.
What is the InChIKey of (2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate?
The InChIKey is JHHQUEXRKSCMEG-GFCCVEGCSA-O. The full InChI is InChI=1S/C14H21N3O3/c1-2-10-3-5-11(6-4-10)17-13(18)9-12(14(19)20)16-8-7-15/h3-6,12,16H,2,7-9,15H2,1H3,(H,17,18)(H,19,20)/p+1/t12-/m1/s1.
What are the key properties of (2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate?
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate has a molecular weight of 280.35 g/mol, XLogP of -2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate is sourced from PubChem (CID 7590900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).