2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid

C12H14N2O4S — CID 164579893

IUPAC2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid
SMILESN#CCCS(=O)(=O)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C12H14N2O4S/c13-6-1-7-19(17,18)10-4-2-9(3-5-10)8-11(14)12(15)16/h2-5,11H,1,7-8,14H2,(H,15,16)
InChIKeyGQTGPVFGOOWKBA-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.33
Rot. Bonds6

About 2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid

2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid (PubChem CID 164579893) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid
PubChem CID164579893
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid
SMILESN#CCCS(=O)(=O)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C12H14N2O4S/c13-6-1-7-19(17,18)10-4-2-9(3-5-10)8-11(14)12(15)16/h2-5,11H,1,7-8,14H2,(H,15,16)
InChIKeyGQTGPVFGOOWKBA-UHFFFAOYSA-N
XLogP0.33
TPSA121.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid
CID 70366843
CID 70476310
CID 70476310
L-Tyrosine (disodium)
CID 66602062
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride
CID 175411627
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid (CID 164579893) is 2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid is N#CCCS(=O)(=O)c1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid?
The InChIKey is GQTGPVFGOOWKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c13-6-1-7-19(17,18)10-4-2-9(3-5-10)8-11(14)12(15)16/h2-5,11H,1,7-8,14H2,(H,15,16).
What are the key properties of 2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid?
2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 164579893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).