(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate

C14H20N2O4 — CID 7166253

IUPAC(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate
SMILESCc1cccc(NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-])c1C
InChIInChI=1S/C14H20N2O4/c1-9-4-3-5-11(10(9)2)16-13(18)8-12(14(19)20)15-6-7-17/h3-5,12,15,17H,6-8H2,1-2H3,(H,16,18)(H,19,20)/t12-/m1/s1
InChIKeyOSFXSZHYGSPZIT-GFCCVEGCSA-N
MW280.32 g/mol
LogP-1.69
Rot. Bonds7

About (2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate

(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate (PubChem CID 7166253) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate
PubChem CID7166253
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate
SMILESCc1cccc(NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-])c1C
InChIInChI=1S/C14H20N2O4/c1-9-4-3-5-11(10(9)2)16-13(18)8-12(14(19)20)15-6-7-17/h3-5,12,15,17H,6-8H2,1-2H3,(H,16,18)(H,19,20)/t12-/m1/s1
InChIKeyOSFXSZHYGSPZIT-GFCCVEGCSA-N
XLogP-1.69
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591554
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655
(2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7591726
(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 6936481
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
(2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate
CID 7157995
(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592128
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate
CID 7591810
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422244
(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 7591522

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate?
The IUPAC name of (2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate (CID 7166253) is (2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate is Cc1cccc(NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-])c1C.
What is the InChIKey of (2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate?
The InChIKey is OSFXSZHYGSPZIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-4-3-5-11(10(9)2)16-13(18)8-12(14(19)20)15-6-7-17/h3-5,12,15,17H,6-8H2,1-2H3,(H,16,18)(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate?
(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate has a molecular weight of 280.32 g/mol, XLogP of -1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 7166253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).