(2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate

C18H26N2O3 — CID 7166279

IUPAC(2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate
SMILESCc1ccc(C)c(NC(=O)C[C@H]([NH2+]C2CCCCC2)C(=O)[O-])c1
InChIInChI=1S/C18H26N2O3/c1-12-8-9-13(2)15(10-12)20-17(21)11-16(18(22)23)19-14-6-4-3-5-7-14/h8-10,14,16,19H,3-7,11H2,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeySHDWJHBKERXMFB-INIZCTEOSA-N
MW318.42 g/mol
LogP0.65
Rot. Bonds6

About (2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate

(2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate (PubChem CID 7166279) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate
PubChem CID7166279
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate
SMILESCc1ccc(C)c(NC(=O)C[C@H]([NH2+]C2CCCCC2)C(=O)[O-])c1
InChIInChI=1S/C18H26N2O3/c1-12-8-9-13(2)15(10-12)20-17(21)11-16(18(22)23)19-14-6-4-3-5-7-14/h8-10,14,16,19H,3-7,11H2,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeySHDWJHBKERXMFB-INIZCTEOSA-N
XLogP0.65
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 6937047
3-amino-N-(2,5-dimethylphenyl)butanamide
CID 60835673
N-(2,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209144
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate
CID 7787033
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721
cyclohexyl N-(2,5-dimethylphenyl)carbamate
CID 3262624
3-[acetyl(cyclopentyl)amino]-N-(2,5-dimethylphenyl)propanamide
CID 113116404
(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7166341
N-(2,5-dimethylphenyl)-2-(methylamino)acetamide
CID 2396341
N-(2,5-dimethylphenyl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63282334
1-(2,5-dimethylphenyl)-3-(2-hydroxycyclohexyl)urea
CID 75948752
N-(2,5-dimethylphenyl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111107012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate?
The IUPAC name of (2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate (CID 7166279) is (2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate.
What is the SMILES notation for (2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate?
The canonical SMILES for (2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate is Cc1ccc(C)c(NC(=O)C[C@H]([NH2+]C2CCCCC2)C(=O)[O-])c1.
What is the InChIKey of (2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate?
The InChIKey is SHDWJHBKERXMFB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12-8-9-13(2)15(10-12)20-17(21)11-16(18(22)23)19-14-6-4-3-5-7-14/h8-10,14,16,19H,3-7,11H2,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate?
(2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate has a molecular weight of 318.42 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate is sourced from PubChem (CID 7166279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).