3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid

C13H14N2O5S — CID 43102486

IUPAC3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
SMILESO=C1NC(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CS1
InChIInChI=1S/C13H14N2O5S/c16-8-3-1-7(2-4-8)5-9(12(18)19)14-11(17)10-6-21-13(20)15-10/h1-4,9-10,16H,5-6H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyUPNZTRSTJISORO-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.33
Rot. Bonds5

About 3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid

3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid (PubChem CID 43102486) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
PubChem CID43102486
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
SMILESO=C1NC(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CS1
InChIInChI=1S/C13H14N2O5S/c16-8-3-1-7(2-4-8)5-9(12(18)19)14-11(17)10-6-21-13(20)15-10/h1-4,9-10,16H,5-6H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyUPNZTRSTJISORO-UHFFFAOYSA-N
XLogP0.33
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid
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CID 72936509
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(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61152254
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(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
CID 62213856
(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid
CID 79754853
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457379

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid (CID 43102486) is 3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid is O=C1NC(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CS1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid?
The InChIKey is UPNZTRSTJISORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c16-8-3-1-7(2-4-8)5-9(12(18)19)14-11(17)10-6-21-13(20)15-10/h1-4,9-10,16H,5-6H2,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid?
3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid has a molecular weight of 310.33 g/mol, XLogP of 0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 43102486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).