methyl (2S)-3-methyl-2-(4-methylanilino)butanoate

C13H19NO2 — CID 11356478

IUPACmethyl (2S)-3-methyl-2-(4-methylanilino)butanoate
SMILESCOC(=O)[C@@H](Nc1ccc(C)cc1)C(C)C
InChIInChI=1S/C13H19NO2/c1-9(2)12(13(15)16-4)14-11-7-5-10(3)6-8-11/h5-9,12,14H,1-4H3/t12-/m0/s1
InChIKeyVGTXSZFAUFPYSU-LBPRGKRZSA-N
MW221.30 g/mol
LogP2.60
Rot. Bonds4

About methyl (2S)-3-methyl-2-(4-methylanilino)butanoate

methyl (2S)-3-methyl-2-(4-methylanilino)butanoate (PubChem CID 11356478) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(4-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(4-methylanilino)butanoate
PubChem CID11356478
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl (2S)-3-methyl-2-(4-methylanilino)butanoate
SMILESCOC(=O)[C@@H](Nc1ccc(C)cc1)C(C)C
InChIInChI=1S/C13H19NO2/c1-9(2)12(13(15)16-4)14-11-7-5-10(3)6-8-11/h5-9,12,14H,1-4H3/t12-/m0/s1
InChIKeyVGTXSZFAUFPYSU-LBPRGKRZSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-3-methyl-2-(4-methylanilino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
dimethyl 2-(4-methylanilino)propanedioate
CID 13331494
methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate
CID 43623171
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate
CID 101353213
methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
CID 10105611
methyl 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-3-methylbutanoate
CID 106312267
methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502045
ethyl 2-(4-methylanilino)-3-nitrobutanoate
CID 135044447
methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate
CID 62949139
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(4-methylanilino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(4-methylanilino)butanoate (CID 11356478) is methyl (2S)-3-methyl-2-(4-methylanilino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(4-methylanilino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(4-methylanilino)butanoate is COC(=O)[C@@H](Nc1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(4-methylanilino)butanoate?
The InChIKey is VGTXSZFAUFPYSU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)12(13(15)16-4)14-11-7-5-10(3)6-8-11/h5-9,12,14H,1-4H3/t12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(4-methylanilino)butanoate?
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate has a molecular weight of 221.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(4-methylanilino)butanoate is sourced from PubChem (CID 11356478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).