methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate

C14H21NO5S — CID 64675155

IUPACmethyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(N)c1cc(C)ccc1OC
InChIInChI=1S/C14H21NO5S/c1-10-4-5-13(19-2)11(8-10)12(15)9-21(17,18)7-6-14(16)20-3/h4-5,8,12H,6-7,9,15H2,1-3H3
InChIKeyVPDOAMUXDFMBQQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.98
Rot. Bonds7

About methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate

methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate (PubChem CID 64675155) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate
PubChem CID64675155
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(N)c1cc(C)ccc1OC
InChIInChI=1S/C14H21NO5S/c1-10-4-5-13(19-2)11(8-10)12(15)9-21(17,18)7-6-14(16)20-3/h4-5,8,12H,6-7,9,15H2,1-3H3
InChIKeyVPDOAMUXDFMBQQ-UHFFFAOYSA-N
XLogP0.98
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2-pentylsulfonylethanamine
CID 107758540
1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine
CID 64674070
2-amino-2-(2-methoxy-5-methylphenyl)-N,N-dimethylethanesulfonamide
CID 82359813
3-amino-3-(2-methoxy-5-methylphenyl)propanehydrazide
CID 116848730
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate
CID 82347001
5-amino-5-(2-methoxy-5-methylphenyl)pentanamide
CID 54927575
methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate
CID 64676345
(2S)-2-amino-2-(2-methoxy-5-methylphenyl)ethanol
CID 55278412
methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate
CID 64673779
1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine
CID 64674922
1-(2,5-dimethoxyphenyl)-2-(2-methoxyethylsulfonyl)ethanamine
CID 64647107
2-butylsulfonyl-1-(2,5-dimethoxyphenyl)ethanamine
CID 64674550

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate (CID 64675155) is methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)CC(N)c1cc(C)ccc1OC.
What is the InChIKey of methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate?
The InChIKey is VPDOAMUXDFMBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10-4-5-13(19-2)11(8-10)12(15)9-21(17,18)7-6-14(16)20-3/h4-5,8,12H,6-7,9,15H2,1-3H3.
What are the key properties of methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate?
methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate has a molecular weight of 315.39 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate is sourced from PubChem (CID 64675155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).