3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid

C13H19NO4S — CID 79859062

IUPAC3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid
SMILESCN(CCS(C)(=O)=O)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO4S/c1-14(8-9-19(2,17)18)12(10-13(15)16)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,16)
InChIKeyPZFRJMMAPDAQIX-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.18
Rot. Bonds7

About 3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid

3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid (PubChem CID 79859062) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid
PubChem CID79859062
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid
SMILESCN(CCS(C)(=O)=O)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO4S/c1-14(8-9-19(2,17)18)12(10-13(15)16)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,16)
InChIKeyPZFRJMMAPDAQIX-UHFFFAOYSA-N
XLogP1.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-dimethyl-N-(2-methylsulfonylethyl)-1-phenylethane-1,2-diamine
CID 79858682
3-[methyl(2-pyridin-2-ylethyl)amino]-3-phenylpropanoic acid
CID 63069614
3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid
CID 63068759
3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
CID 63074046
(3R)-3-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 7375300
N-methyl-N-(2-methylsulfonylethyl)-1-pyridin-3-ylethane-1,2-diamine
CID 79844182
3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid
CID 63068841
3-[methyl(oxolan-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 63073130
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid
CID 79317422

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid (CID 79859062) is 3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid is CN(CCS(C)(=O)=O)C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid?
The InChIKey is PZFRJMMAPDAQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-14(8-9-19(2,17)18)12(10-13(15)16)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid?
3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid has a molecular weight of 285.36 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 79859062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).