(2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate

C12H15ClN2O3 — CID 6936474

IUPAC(2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
SMILESC[NH+](C)[C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-15(2)10(12(17)18)7-11(16)14-9-5-3-4-8(13)6-9/h3-6,10H,7H2,1-2H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyNHJGCNHRFUNGSS-JTQLQIEISA-N
MW270.72 g/mol
LogP-1.07
Rot. Bonds5

About (2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate

(2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate (PubChem CID 6936474) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is (2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
PubChem CID6936474
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name(2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
SMILESC[NH+](C)[C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-15(2)10(12(17)18)7-11(16)14-9-5-3-4-8(13)6-9/h3-6,10H,7H2,1-2H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyNHJGCNHRFUNGSS-JTQLQIEISA-N
XLogP-1.07
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 3379410
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate
CID 6914887
N-(3-chlorophenyl)-3-iodopropanamide
CID 64788380
4-amino-N-(3-chlorophenyl)-3-methoxybutanamide;hydrochloride
CID 120586386
(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid
CID 122038165
2-[2-(3-chloroanilino)-2-oxoethyl]pentanoic acid
CID 112517515
3-(aminomethyl)-N-(3-chlorophenyl)hexanamide
CID 112516422
N-(3-chlorophenyl)-3-piperidin-4-ylbutanamide
CID 119671037
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448
N-(3-chlorophenyl)-2-(3-methylphenyl)acetamide
CID 9497443

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate?
The IUPAC name of (2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate (CID 6936474) is (2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate is C[NH+](C)[C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-].
What is the InChIKey of (2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate?
The InChIKey is NHJGCNHRFUNGSS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-15(2)10(12(17)18)7-11(16)14-9-5-3-4-8(13)6-9/h3-6,10H,7H2,1-2H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate?
(2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate has a molecular weight of 270.72 g/mol, XLogP of -1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 6936474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).