(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid

C13H16O4S — CID 11777811

IUPAC(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O4S/c1-9(8-18)13(16)17-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyNJSXXUSGVNMCJK-KOLCDFICSA-N
MW268.33 g/mol
LogP1.79
Rot. Bonds6

About (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid

(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid (PubChem CID 11777811) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid
PubChem CID11777811
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O4S/c1-9(8-18)13(16)17-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyNJSXXUSGVNMCJK-KOLCDFICSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid (CID 11777811) is (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid is C[C@H](CS)C(=O)O[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid?
The InChIKey is NJSXXUSGVNMCJK-KOLCDFICSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9(8-18)13(16)17-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1.
What are the key properties of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid?
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid has a molecular weight of 268.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 11777811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).