3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid

C12H17NO4S — CID 117431226

IUPAC3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid
SMILESCc1cc(C(N)CC(=O)O)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C12H17NO4S/c1-7-4-9(10(13)6-12(14)15)11(5-8(7)2)18(3,16)17/h4-5,10H,6,13H2,1-3H3,(H,14,15)
InChIKeyNRVBZNPEWFESTJ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.18
Rot. Bonds4

About 3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid

3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid (PubChem CID 117431226) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid
PubChem CID117431226
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid
SMILESCc1cc(C(N)CC(=O)O)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C12H17NO4S/c1-7-4-9(10(13)6-12(14)15)11(5-8(7)2)18(3,16)17/h4-5,10H,6,13H2,1-3H3,(H,14,15)
InChIKeyNRVBZNPEWFESTJ-UHFFFAOYSA-N
XLogP1.18
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol
CID 117360588
3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396464
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460
3-amino-3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117443870
3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
CID 117488381
2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
CID 117357836
1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol
CID 117329200
3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791799
3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid
CID 117435629
3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 117435625
3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
CID 83530111
3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117350564

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid (CID 117431226) is 3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid is Cc1cc(C(N)CC(=O)O)c(S(C)(=O)=O)cc1C.
What is the InChIKey of 3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid?
The InChIKey is NRVBZNPEWFESTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7-4-9(10(13)6-12(14)15)11(5-8(7)2)18(3,16)17/h4-5,10H,6,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid?
3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117431226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).