3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C24H28N2O6S — CID 70551405

IUPAC3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)NCC(=O)N1C(C(=O)O)CSC1c1ccccc1O
InChIInChI=1S/C24H28N2O6S/c1-2-32-24(31)18(13-12-16-8-4-3-5-9-16)25-14-21(28)26-19(23(29)30)15-33-22(26)17-10-6-7-11-20(17)27/h3-11,18-19,22,25,27H,2,12-15H2,1H3,(H,29,30)
InChIKeyFAQRVLYXKDIXFR-UHFFFAOYSA-N
MW472.56 g/mol
LogP2.57
Rot. Bonds10

About 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 70551405) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID70551405
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)NCC(=O)N1C(C(=O)O)CSC1c1ccccc1O
InChIInChI=1S/C24H28N2O6S/c1-2-32-24(31)18(13-12-16-8-4-3-5-9-16)25-14-21(28)26-19(23(29)30)15-33-22(26)17-10-6-7-11-20(17)27/h3-11,18-19,22,25,27H,2,12-15H2,1H3,(H,29,30)
InChIKeyFAQRVLYXKDIXFR-UHFFFAOYSA-N
XLogP2.57
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 70550767
(2R,4R)-3-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 70550769
(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 146861544
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
(4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 88717621
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 70156663
butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 4552881
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
(2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 88694998
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid
CID 67852440

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 70551405) is 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is CCOC(=O)C(CCc1ccccc1)NCC(=O)N1C(C(=O)O)CSC1c1ccccc1O.
What is the InChIKey of 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FAQRVLYXKDIXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-2-32-24(31)18(13-12-16-8-4-3-5-9-16)25-14-21(28)26-19(23(29)30)15-33-22(26)17-10-6-7-11-20(17)27/h3-11,18-19,22,25,27H,2,12-15H2,1H3,(H,29,30).
What are the key properties of 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 472.56 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 70551405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).