[4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate

C14H21NO4S — CID 159137887

IUPAC[4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCc1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO4S/c1-10(2)13(15)14(16)19-8-11-4-6-12(7-5-11)9-20(3,17)18/h4-7,10,13H,8-9,15H2,1-3H3/t13-/m0/s1
InChIKeyCHKLKDHIDCMVNG-ZDUSSCGKSA-N
MW299.39 g/mol
LogP1.26
Rot. Bonds6

About [4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate

[4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 159137887) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is [4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID159137887
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name[4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCc1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO4S/c1-10(2)13(15)14(16)19-8-11-4-6-12(7-5-11)9-20(3,17)18/h4-7,10,13H,8-9,15H2,1-3H3/t13-/m0/s1
InChIKeyCHKLKDHIDCMVNG-ZDUSSCGKSA-N
XLogP1.26
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(methylsulfonylmethyl)phenyl]methyl (2S)-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

(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428
[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate
CID 90133397
4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 27648016
(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
CID 156503381
(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate
CID 61277798
(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate
CID 65127089
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate
CID 117433736
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
[4-(fluoromethyl)phenyl]methyl (2S)-2-aminopropanoate
CID 174846424

Frequently Asked Questions

What is the IUPAC name of [4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate (CID 159137887) is [4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCc1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of [4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is CHKLKDHIDCMVNG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10(2)13(15)14(16)19-8-11-4-6-12(7-5-11)9-20(3,17)18/h4-7,10,13H,8-9,15H2,1-3H3/t13-/m0/s1.
What are the key properties of [4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate?
[4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 299.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 159137887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).