methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate

C12H18N2O4S — CID 94800486

IUPACmethyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NS(=O)(=O)N(C)C)c1ccccc1
InChIInChI=1S/C12H18N2O4S/c1-14(2)19(16,17)13-11(9-12(15)18-3)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-/m1/s1
InChIKeyUFMZMNRBVUHZQH-LLVKDONJSA-N
MW286.35 g/mol
LogP0.69
Rot. Bonds6

About methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate

methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate (PubChem CID 94800486) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate
PubChem CID94800486
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NS(=O)(=O)N(C)C)c1ccccc1
InChIInChI=1S/C12H18N2O4S/c1-14(2)19(16,17)13-11(9-12(15)18-3)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-/m1/s1
InChIKeyUFMZMNRBVUHZQH-LLVKDONJSA-N
XLogP0.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-1-(dimethylsulfamoylamino)ethyl]benzene
CID 65030819
[2-(dimethylsulfamoylamino)-2-phenylethyl]benzene
CID 42955151
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
[1-(dimethylsulfamoylamino)-4-hydroxybutyl]benzene
CID 75387205
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl 3-(4-iodophenyl)-3-phenylpropanoate
CID 23729956
methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate
CID 166446318

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate (CID 94800486) is methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate is COC(=O)C[C@@H](NS(=O)(=O)N(C)C)c1ccccc1.
What is the InChIKey of methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate?
The InChIKey is UFMZMNRBVUHZQH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-14(2)19(16,17)13-11(9-12(15)18-3)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate?
methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate has a molecular weight of 286.35 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 94800486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).