methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate

C14H21NO4S — CID 64673981

IUPACmethyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CC(N)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-10(2)11-4-6-12(7-5-11)13(15)8-20(17,18)9-14(16)19-3/h4-7,10,13H,8-9,15H2,1-3H3
InChIKeyUIOMPWBESCCITD-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.40
Rot. Bonds6

About methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate

methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate (PubChem CID 64673981) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate
PubChem CID64673981
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namemethyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CC(N)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-10(2)11-4-6-12(7-5-11)13(15)8-20(17,18)9-14(16)19-3/h4-7,10,13H,8-9,15H2,1-3H3
InChIKeyUIOMPWBESCCITD-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate
CID 64676363
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate
CID 64696809
methyl 2-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfonylacetate
CID 64674569
2-ethylsulfonyl-1-(4-methoxyphenyl)ethanamine
CID 64646771
methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate
CID 64673779
methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate
CID 64676552
(3S)-3-amino-3-(4-propan-2-ylphenyl)propanamide
CID 29059873
methyl 4-[(4-propan-2-ylphenyl)sulfamoyl]butanoate
CID 61460718
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-pentylsulfonylacetamide
CID 119525765
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate?
The IUPAC name of methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate (CID 64673981) is methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate?
The canonical SMILES for methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate is COC(=O)CS(=O)(=O)CC(N)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate?
The InChIKey is UIOMPWBESCCITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10(2)11-4-6-12(7-5-11)13(15)8-20(17,18)9-14(16)19-3/h4-7,10,13H,8-9,15H2,1-3H3.
What are the key properties of methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate?
methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate has a molecular weight of 299.39 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate is sourced from PubChem (CID 64673981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).