(2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate

C13H17ClN2O3 — CID 7166343

IUPAC(2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
SMILESCc1ccc(Cl)cc1NC(=O)C[C@H](C(=O)[O-])[NH+](C)C
InChIInChI=1S/C13H17ClN2O3/c1-8-4-5-9(14)6-10(8)15-12(17)7-11(13(18)19)16(2)3/h4-6,11H,7H2,1-3H3,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyBIHDTGWLCBUWHF-LLVKDONJSA-N
MW284.74 g/mol
LogP-0.76
Rot. Bonds5

About (2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate

(2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate (PubChem CID 7166343) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
PubChem CID7166343
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
SMILESCc1ccc(Cl)cc1NC(=O)C[C@H](C(=O)[O-])[NH+](C)C
InChIInChI=1S/C13H17ClN2O3/c1-8-4-5-9(14)6-10(8)15-12(17)7-11(13(18)19)16(2)3/h4-6,11H,7H2,1-3H3,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyBIHDTGWLCBUWHF-LLVKDONJSA-N
XLogP-0.76
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7166341
2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
CID 3373131
N-(5-chloro-2-methylphenyl)-3-phenylbutanamide
CID 2915392
4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 4671023
4-amino-N-(5-chloro-2-methylphenyl)pentanamide;hydrochloride
CID 120558801
N-(5-chloro-2-methylphenyl)-4-(methylamino)butanamide
CID 60841323
4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid
CID 3375156
3-acetamido-N-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)propanamide
CID 51195326
3-(4-aminophenyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 104502076
N-(5-chloro-2-methylphenyl)decanamide
CID 5144260
(2R)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate
CID 7679282

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate?
The IUPAC name of (2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate (CID 7166343) is (2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate is Cc1ccc(Cl)cc1NC(=O)C[C@H](C(=O)[O-])[NH+](C)C.
What is the InChIKey of (2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate?
The InChIKey is BIHDTGWLCBUWHF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8-4-5-9(14)6-10(8)15-12(17)7-11(13(18)19)16(2)3/h4-6,11H,7H2,1-3H3,(H,15,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate?
(2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate has a molecular weight of 284.74 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 7166343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).