(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate

C14H20N2O4 — CID 7060622

IUPAC(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
SMILESCCC[NH2+][C@H](CC(=O)Nc1ccccc1OC)C(=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-3-8-15-11(14(18)19)9-13(17)16-10-6-4-5-7-12(10)20-2/h4-7,11,15H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyBKJQEKSVASCPST-LLVKDONJSA-N
MW280.32 g/mol
LogP-0.88
Rot. Bonds8

About (2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate

(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate (PubChem CID 7060622) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate.

Molecular Properties

Compound Name(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
PubChem CID7060622
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
SMILESCCC[NH2+][C@H](CC(=O)Nc1ccccc1OC)C(=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-3-8-15-11(14(18)19)9-13(17)16-10-6-4-5-7-12(10)20-2/h4-7,11,15H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyBKJQEKSVASCPST-LLVKDONJSA-N
XLogP-0.88
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7591939
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7590922
(2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591280
(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7592540
(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7590876
(2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591218
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7166408
(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 7125627
[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium
CID 9396224
(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592128
(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate
CID 7166253

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate?
The IUPAC name of (2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate (CID 7060622) is (2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate.
What is the SMILES notation for (2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate?
The canonical SMILES for (2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate is CCC[NH2+][C@H](CC(=O)Nc1ccccc1OC)C(=O)[O-].
What is the InChIKey of (2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate?
The InChIKey is BKJQEKSVASCPST-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-8-15-11(14(18)19)9-13(17)16-10-6-4-5-7-12(10)20-2/h4-7,11,15H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate?
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate has a molecular weight of 280.32 g/mol, XLogP of -0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate is sourced from PubChem (CID 7060622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).