3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid

C14H21NO4S — CID 117115854

IUPAC3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid
SMILESCC(C)(CS(C)(=O)=O)c1ccc(C(N)CC(=O)O)cc1
InChIInChI=1S/C14H21NO4S/c1-14(2,9-20(3,18)19)11-6-4-10(5-7-11)12(15)8-13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyQTHGOOBTMBTREM-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.48
Rot. Bonds6

About 3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid

3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid (PubChem CID 117115854) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid
PubChem CID117115854
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid
SMILESCC(C)(CS(C)(=O)=O)c1ccc(C(N)CC(=O)O)cc1
InChIInChI=1S/C14H21NO4S/c1-14(2,9-20(3,18)19)11-6-4-10(5-7-11)12(15)8-13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyQTHGOOBTMBTREM-UHFFFAOYSA-N
XLogP1.48
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid
CID 117115977
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396464
(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 940967
2-(methylamino)-1-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]ethanol
CID 117108182
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031
(3R)-3-amino-3-[4-(methylamino)phenyl]propanoic acid
CID 130649436
3-amino-N-(4-methylsulfonylbutan-2-yl)-3-phenylpropanamide
CID 119952293
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
3-amino-3-(4-carbamoylphenyl)propanoic acid
CID 84675902
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid (CID 117115854) is 3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid is CC(C)(CS(C)(=O)=O)c1ccc(C(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid?
The InChIKey is QTHGOOBTMBTREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-14(2,9-20(3,18)19)11-6-4-10(5-7-11)12(15)8-13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid?
3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid has a molecular weight of 299.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 117115854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).