2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid

C12H17NO2S — CID 104680987

IUPAC2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid
SMILESNCCC(CCSc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO2S/c13-8-6-10(12(14)15)7-9-16-11-4-2-1-3-5-11/h1-5,10H,6-9,13H2,(H,14,15)
InChIKeyGSDRUKNIDPWPMN-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.22
Rot. Bonds7

About 2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid

2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid (PubChem CID 104680987) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid
PubChem CID104680987
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid
SMILESNCCC(CCSc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO2S/c13-8-6-10(12(14)15)7-9-16-11-4-2-1-3-5-11/h1-5,10H,6-9,13H2,(H,14,15)
InChIKeyGSDRUKNIDPWPMN-UHFFFAOYSA-N
XLogP2.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-phenylsulfanylethyl)pentanoic acid
CID 79228431
2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
CID 79227289
2-(2-aminoethyl)-4-phenoxybutanoic acid
CID 104680821
2-amino-4-phenylsulfanylbutanamide
CID 63033398
4-amino-2-benzylbutanoic acid
CID 16679765
2-amino-6-phenylsulfanylhexanoic acid
CID 3724865
(2S)-2-amino-4-phenylsulfanylbutan-1-ol
CID 57263408
(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid
CID 107773078
2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
CID 79435489
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid?
The IUPAC name of 2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid (CID 104680987) is 2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid.
What is the SMILES notation for 2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid?
The canonical SMILES for 2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid is NCCC(CCSc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid?
The InChIKey is GSDRUKNIDPWPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c13-8-6-10(12(14)15)7-9-16-11-4-2-1-3-5-11/h1-5,10H,6-9,13H2,(H,14,15).
What are the key properties of 2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid?
2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid is sourced from PubChem (CID 104680987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).