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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Related Compounds

(2R,4R)-3-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 70550769
3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 70551405
(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 146861544
2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 22825212
(4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 88717621
(2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 88694998
(2R,4R)-N-hydroxy-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 13066729
(8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 18655002
2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 22825214
(3R,9aR)-6-[[(1S)-1-carboxy-3-phenylpropyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 101076145
(2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13316873
(4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 88737707

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).