methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate

C15H23NO4S — CID 66096883

IUPACmethyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO4S/c1-5-13(16)15(2,10-14(17)20-3)11-6-8-12(9-7-11)21(4,18)19/h6-9,13H,5,10,16H2,1-4H3
InChIKeyIYPIDZJVZNFNGR-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.65
Rot. Bonds6

About methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate

methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate (PubChem CID 66096883) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate
PubChem CID66096883
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Namemethyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO4S/c1-5-13(16)15(2,10-14(17)20-3)11-6-8-12(9-7-11)21(4,18)19/h6-9,13H,5,10,16H2,1-4H3
InChIKeyIYPIDZJVZNFNGR-UHFFFAOYSA-N
XLogP1.65
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate
CID 66098766
methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate
CID 66098770
methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate
CID 66098996
methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate
CID 66098993
ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate
CID 65236567
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
methyl 4-amino-3-(2,5-dimethoxyphenyl)-3-methylhexanoate
CID 66098150
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659
methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate
CID 66098334
methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate
CID 82780945
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
CID 63237942
ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate
CID 60796388

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate?
The IUPAC name of methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate (CID 66096883) is methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate.
What is the SMILES notation for methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate?
The canonical SMILES for methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate is CCC(N)C(C)(CC(=O)OC)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate?
The InChIKey is IYPIDZJVZNFNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-13(16)15(2,10-14(17)20-3)11-6-8-12(9-7-11)21(4,18)19/h6-9,13H,5,10,16H2,1-4H3.
What are the key properties of methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate?
methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate has a molecular weight of 313.42 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate is sourced from PubChem (CID 66096883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).