3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid

C11H15NO2S — CID 57117134

IUPAC3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid
SMILESNCCSC(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H15NO2S/c12-6-7-15-10(8-11(13)14)9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)
InChIKeyPAAARCYUUMTXSD-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.89
Rot. Bonds6

About 3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid

3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid (PubChem CID 57117134) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid
PubChem CID57117134
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid
SMILESNCCSC(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H15NO2S/c12-6-7-15-10(8-11(13)14)9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)
InChIKeyPAAARCYUUMTXSD-UHFFFAOYSA-N
XLogP1.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

S-benzyl-L-cysteine
CID 193613
H-D-Cys(Bzl)-OH
CID 76454
S-Benzyl-L-homocysteine
CID 11736265
4-(3-Fluorobenzylthio)-2-aminobutanoic acid
CID 44408322
2-Amino-4-(2-methyl-benzylsulfanyl)-butyric acid
CID 44408323
(S)-2-acetylthio-3-phenylpropanoic acid
CID 10176891
2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
S-(phenylcarbonyl)-L-cysteine
CID 3246356
2-Amino-3-benzylsulfanylpropanoic acid
CID 220175
2-Amino-3-[(2-phenylethyl)sulfanyl]propanoic acid
CID 20244796
(2-Carboxy-3-phenylpropyl)methylsulfodiimide
CID 5488091
S-benzoylcysteine
CID 262741

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid?
The IUPAC name of 3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid (CID 57117134) is 3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid is NCCSC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid?
The InChIKey is PAAARCYUUMTXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c12-6-7-15-10(8-11(13)14)9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14).
What are the key properties of 3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid?
3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid has a molecular weight of 225.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-3-phenylpropanoic acid is sourced from PubChem (CID 57117134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).