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

C14H22N2O4S — CID 103171117

IUPACmethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1c(C)ccc(C)c1N)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-8(2)12(14(17)20-5)16-21(18,19)13-10(4)7-6-9(3)11(13)15/h6-8,12,16H,15H2,1-5H3
InChIKeyNYNNEHUVAOVBFF-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.36
Rot. Bonds5

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

methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 103171117) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID103171117
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1c(C)ccc(C)c1N)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-8(2)12(14(17)20-5)16-21(18,19)13-10(4)7-6-9(3)11(13)15/h6-8,12,16H,15H2,1-5H3
InChIKeyNYNNEHUVAOVBFF-UHFFFAOYSA-N
XLogP1.36
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate
CID 25039001
2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 103171167
2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-N-cyclopropylpropanamide
CID 103171744
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate
CID 43408373
2-amino-N-hexan-2-yl-3,6-dimethylbenzenesulfonamide
CID 103171433
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate
CID 79988235
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042
methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate
CID 18340841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate (CID 103171117) is methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1c(C)ccc(C)c1N)C(C)C.
What is the InChIKey of methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is NYNNEHUVAOVBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-8(2)12(14(17)20-5)16-21(18,19)13-10(4)7-6-9(3)11(13)15/h6-8,12,16H,15H2,1-5H3.
What are the key properties of methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 314.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 103171117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).