methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride

C15H24ClNO5 — CID 171246663

IUPACmethyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1c(OC)cc(OC)cc1OC.Cl
InChIInChI=1S/C15H23NO5.ClH/c1-15(2,14(17)21-6)13(16)12-10(19-4)7-9(18-3)8-11(12)20-5;/h7-8,13H,16H2,1-6H3;1H/t13-;/m0./s1
InChIKeyGLPWOMDXOFRNBL-ZOWNYOTGSA-N
MW333.81 g/mol
LogP2.33
Rot. Bonds6

About methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride

methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride (PubChem CID 171246663) has the molecular formula C15H24ClNO5 and a molecular weight of 333.81 g/mol. Its IUPAC name is methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
PubChem CID171246663
Molecular FormulaC15H24ClNO5
Molecular Weight333.81 g/mol
Exact Mass333.13
IUPAC Namemethyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1c(OC)cc(OC)cc1OC.Cl
InChIInChI=1S/C15H23NO5.ClH/c1-15(2,14(17)21-6)13(16)12-10(19-4)7-9(18-3)8-11(12)20-5;/h7-8,13H,16H2,1-6H3;1H/t13-;/m0./s1
InChIKeyGLPWOMDXOFRNBL-ZOWNYOTGSA-N
XLogP2.33
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239472
methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,5-trimethoxyphenyl)propanoate
CID 171246080
methyl 2-amino-2-(2,4,6-trimethoxyphenyl)acetate
CID 14604184
(1R)-2,2,2-trifluoro-1-(2,4,6-trimethoxyphenyl)ethanamine;hydrochloride
CID 171239954
methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251028
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247825
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate
CID 171239059
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 171245821
methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171248136
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241590
methyl (3R)-3-amino-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246661

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride (CID 171246663) is methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1c(OC)cc(OC)cc1OC.Cl.
What is the InChIKey of methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride?
The InChIKey is GLPWOMDXOFRNBL-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H23NO5.ClH/c1-15(2,14(17)21-6)13(16)12-10(19-4)7-9(18-3)8-11(12)20-5;/h7-8,13H,16H2,1-6H3;1H/t13-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride has a molecular weight of 333.81 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171246663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).