methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate

C12H18N2O4S — CID 18660422

IUPACmethyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](CN)NS(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C12H18N2O4S/c1-8-5-4-6-9(2)11(8)19(16,17)14-10(7-13)12(15)18-3/h4-6,10,14H,7,13H2,1-3H3/t10-/m0/s1
InChIKeyFOJWUJWUVVKTHZ-JTQLQIEISA-N
MW286.35 g/mol
LogP0.08
Rot. Bonds5

About methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate

methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 18660422) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate
PubChem CID18660422
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](CN)NS(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C12H18N2O4S/c1-8-5-4-6-9(2)11(8)19(16,17)14-10(7-13)12(15)18-3/h4-6,10,14H,7,13H2,1-3H3/t10-/m0/s1
InChIKeyFOJWUJWUVVKTHZ-JTQLQIEISA-N
XLogP0.08
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate 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 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 43624281
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 20677610
ethyl (2S)-3-amino-2-(benzenesulfonamido)propanoate;hydrochloride
CID 18664309
methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 10046547
3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747994
(2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid
CID 91620907
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 103171117
methyl (2S)-3-amino-2-(butylsulfonylamino)propanoate
CID 10752421
methyl 3-amino-2-(butylsulfonylamino)propanoate
CID 19066399

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate (CID 18660422) is methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate is COC(=O)[C@H](CN)NS(=O)(=O)c1c(C)cccc1C.
What is the InChIKey of methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is FOJWUJWUVVKTHZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8-5-4-6-9(2)11(8)19(16,17)14-10(7-13)12(15)18-3/h4-6,10,14H,7,13H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate?
methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 286.35 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 18660422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).