amino (2S)-2-(2-methylphenyl)butanoate

C11H15NO2 — CID 46912072

IUPACamino (2S)-2-(2-methylphenyl)butanoate
SMILESCC[C@H](C(=O)ON)c1ccccc1C
InChIInChI=1S/C11H15NO2/c1-3-9(11(13)14-12)10-7-5-4-6-8(10)2/h4-7,9H,3,12H2,1-2H3/t9-/m0/s1
InChIKeyGVKYIGLBWYUGSY-VIFPVBQESA-N
MW193.25 g/mol
LogP1.91
Rot. Bonds3

About amino (2S)-2-(2-methylphenyl)butanoate

amino (2S)-2-(2-methylphenyl)butanoate (PubChem CID 46912072) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is amino (2S)-2-(2-methylphenyl)butanoate.

Molecular Properties

Compound Nameamino (2S)-2-(2-methylphenyl)butanoate
PubChem CID46912072
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameamino (2S)-2-(2-methylphenyl)butanoate
SMILESCC[C@H](C(=O)ON)c1ccccc1C
InChIInChI=1S/C11H15NO2/c1-3-9(11(13)14-12)10-7-5-4-6-8(10)2/h4-7,9H,3,12H2,1-2H3/t9-/m0/s1
InChIKeyGVKYIGLBWYUGSY-VIFPVBQESA-N
XLogP1.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino (2S)-2-(2-methylphenyl)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

amino 2-phenylbutanoate
CID 21430295
ethyl 2-(2-aminophenyl)butanoate
CID 106988097
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
[1-hydroxy-1-(2-methylphenyl)butan-2-yl] carbamate
CID 123953275
CID 21267009
CID 21267009
ethyl 2-(2-amino-3-chlorophenyl)butanoate
CID 106988100
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
CID 12946319
(1R)-1-(2-methylphenyl)propan-1-ol
CID 10964682
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
propyl (2S)-2-bromo-2-(2-methylphenyl)acetate
CID 101158902
(2R)-2-(2-methylphenyl)pent-4-enamide
CID 101197364

Frequently Asked Questions

What is the IUPAC name of amino (2S)-2-(2-methylphenyl)butanoate?
The IUPAC name of amino (2S)-2-(2-methylphenyl)butanoate (CID 46912072) is amino (2S)-2-(2-methylphenyl)butanoate.
What is the SMILES notation for amino (2S)-2-(2-methylphenyl)butanoate?
The canonical SMILES for amino (2S)-2-(2-methylphenyl)butanoate is CC[C@H](C(=O)ON)c1ccccc1C.
What is the InChIKey of amino (2S)-2-(2-methylphenyl)butanoate?
The InChIKey is GVKYIGLBWYUGSY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-9(11(13)14-12)10-7-5-4-6-8(10)2/h4-7,9H,3,12H2,1-2H3/t9-/m0/s1.
What are the key properties of amino (2S)-2-(2-methylphenyl)butanoate?
amino (2S)-2-(2-methylphenyl)butanoate has a molecular weight of 193.25 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino (2S)-2-(2-methylphenyl)butanoate is sourced from PubChem (CID 46912072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).