3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C22H24N2O6S — CID 70550767

IUPAC3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C(CCc1ccccc1)NCC(=O)N1C(C(=O)O)CSC1c1ccccc1O
InChIInChI=1S/C22H24N2O6S/c25-18-9-5-4-8-15(18)20-24(17(13-31-20)22(29)30)19(26)12-23-16(21(27)28)11-10-14-6-2-1-3-7-14/h1-9,16-17,20,23,25H,10-13H2,(H,27,28)(H,29,30)
InChIKeyGCLGWVQKQQQFRA-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.10
Rot. Bonds9

About 3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 70550767) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID70550767
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C(CCc1ccccc1)NCC(=O)N1C(C(=O)O)CSC1c1ccccc1O
InChIInChI=1S/C22H24N2O6S/c25-18-9-5-4-8-15(18)20-24(17(13-31-20)22(29)30)19(26)12-23-16(21(27)28)11-10-14-6-2-1-3-7-14/h1-9,16-17,20,23,25H,10-13H2,(H,27,28)(H,29,30)
InChIKeyGCLGWVQKQQQFRA-UHFFFAOYSA-N
XLogP2.10
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 70550767) is 3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C(CCc1ccccc1)NCC(=O)N1C(C(=O)O)CSC1c1ccccc1O.
What is the InChIKey of 3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GCLGWVQKQQQFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c25-18-9-5-4-8-15(18)20-24(17(13-31-20)22(29)30)19(26)12-23-16(21(27)28)11-10-14-6-2-1-3-7-14/h1-9,16-17,20,23,25H,10-13H2,(H,27,28)(H,29,30).
What are the key properties of 3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 2.10, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 70550767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).