(2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate

C14H21NO2 — CID 82116665

IUPAC(2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate
SMILESCc1cc(C)c(OC(=O)C(N)C(C)C)c(C)c1
InChIInChI=1S/C14H21NO2/c1-8(2)12(15)14(16)17-13-10(4)6-9(3)7-11(13)5/h6-8,12H,15H2,1-5H3
InChIKeyBLEKKENCIWRFHI-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.50
Rot. Bonds3

About (2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate

(2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate (PubChem CID 82116665) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate
PubChem CID82116665
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate
SMILESCc1cc(C)c(OC(=O)C(N)C(C)C)c(C)c1
InChIInChI=1S/C14H21NO2/c1-8(2)12(15)14(16)17-13-10(4)6-9(3)7-11(13)5/h6-8,12H,15H2,1-5H3
InChIKeyBLEKKENCIWRFHI-UHFFFAOYSA-N
XLogP2.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate 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

(2,4,6-trimethylphenyl) 2-aminopropanoate
CID 77308441
(2,4,6-trimethylphenyl) (2S)-2-aminopropanoate
CID 67529614
(2,4,6-trimethylphenyl) 2-cyanopropanoate
CID 102373533
(2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748449
(2,4,6-trimethylphenyl) 2-fluoro-2-trimethylsilylacetate
CID 10978481
diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride
CID 16580
(2R)-2-amino-3-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 79011703
(2R)-2-amino-1-(2,4,6-trimethylphenyl)propan-1-one
CID 868051
butane-2,3-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90416013
[2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate
CID 175864999
(2S)-2-amino-3-methyl-N-[2-(2,4,6-trimethylphenyl)ethyl]butanamide
CID 94693681
4-(2,4,6-trimethylphenoxy)pent-4-enoic acid
CID 143069351

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate?
The IUPAC name of (2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate (CID 82116665) is (2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate?
The canonical SMILES for (2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate is Cc1cc(C)c(OC(=O)C(N)C(C)C)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate?
The InChIKey is BLEKKENCIWRFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-8(2)12(15)14(16)17-13-10(4)6-9(3)7-11(13)5/h6-8,12H,15H2,1-5H3.
What are the key properties of (2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate?
(2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate has a molecular weight of 235.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate is sourced from PubChem (CID 82116665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).