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

C11H15NO2S — CID 14158361

IUPAC(2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid
SMILESNCCS[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2S/c12-6-7-15-10(11(13)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m0/s1
InChIKeyULZRXBPLCFBGMH-JTQLQIEISA-N
MW225.31 g/mol
LogP1.37
Rot. Bonds6

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

(2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid (PubChem CID 14158361) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid
PubChem CID14158361
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid
SMILESNCCS[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2S/c12-6-7-15-10(11(13)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m0/s1
InChIKeyULZRXBPLCFBGMH-JTQLQIEISA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid (CID 14158361) is (2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid is NCCS[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid?
The InChIKey is ULZRXBPLCFBGMH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO2S/c12-6-7-15-10(11(13)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid?
(2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid has a molecular weight of 225.31 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoethylsulfanyl)-3-phenylpropanoic acid is sourced from PubChem (CID 14158361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).