(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid

C12H15NO4S — CID 71404379

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid
SMILESO=C(CCS)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H15NO4S/c14-9-3-1-8(2-4-9)7-10(12(16)17)13-11(15)5-6-18/h1-4,10,14,18H,5-7H2,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyHAMZHHYTTXMBKE-JTQLQIEISA-N
MW269.32 g/mol
LogP0.82
Rot. Bonds6

About (2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid (PubChem CID 71404379) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid
PubChem CID71404379
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid
SMILESO=C(CCS)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H15NO4S/c14-9-3-1-8(2-4-9)7-10(12(16)17)13-11(15)5-6-18/h1-4,10,14,18H,5-7H2,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyHAMZHHYTTXMBKE-JTQLQIEISA-N
XLogP0.82
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.82
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-(3-sulfanylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid (CID 71404379) is (2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid is O=C(CCS)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid?
The InChIKey is HAMZHHYTTXMBKE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4S/c14-9-3-1-8(2-4-9)7-10(12(16)17)13-11(15)5-6-18/h1-4,10,14,18H,5-7H2,(H,13,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.82, 6 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-(3-sulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 71404379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).