(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid

C11H13NO4S — CID 125477129

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid
SMILESO=C(CS)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H13NO4S/c13-8-3-1-7(2-4-8)5-9(11(15)16)12-10(14)6-17/h1-4,9,13,17H,5-6H2,(H,12,14)(H,15,16)/t9-/m0/s1
InChIKeyKYJYWPURAIPWCN-VIFPVBQESA-N
MW255.29 g/mol
LogP0.43
Rot. Bonds5

About (2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid (PubChem CID 125477129) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid
PubChem CID125477129
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid
SMILESO=C(CS)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H13NO4S/c13-8-3-1-7(2-4-8)5-9(11(15)16)12-10(14)6-17/h1-4,9,13,17H,5-6H2,(H,12,14)(H,15,16)/t9-/m0/s1
InChIKeyKYJYWPURAIPWCN-VIFPVBQESA-N
XLogP0.43
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.43
H-Bond Donors ≤ 54
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)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid (CID 125477129) is (2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid is O=C(CS)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid?
The InChIKey is KYJYWPURAIPWCN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13NO4S/c13-8-3-1-7(2-4-8)5-9(11(15)16)12-10(14)6-17/h1-4,9,13,17H,5-6H2,(H,12,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 125477129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).