3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C20H25N5O5S2 — CID 69423886

IUPAC3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CSc2ncn[nH]2)C1C(=O)O
InChIInChI=1S/C20H25N5O5S2/c1-20(2)16(18(29)30)25(11-32-20)17(28)15(27)13(8-12-6-4-3-5-7-12)23-14(26)9-31-19-21-10-22-24-19/h3-7,10,13,15-16,27H,8-9,11H2,1-2H3,(H,23,26)(H,29,30)(H,21,22,24)/t13-,15-,16?/m0/s1
InChIKeyVIKNLNWCEHEXBQ-JFXOEICMSA-N
MW479.58 g/mol
LogP0.75
Rot. Bonds9

About 3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 69423886) has the molecular formula C20H25N5O5S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID69423886
Molecular FormulaC20H25N5O5S2
Molecular Weight479.58 g/mol
Exact Mass479.13
IUPAC Name3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CSc2ncn[nH]2)C1C(=O)O
InChIInChI=1S/C20H25N5O5S2/c1-20(2)16(18(29)30)25(11-32-20)17(28)15(27)13(8-12-6-4-3-5-7-12)23-14(26)9-31-19-21-10-22-24-19/h3-7,10,13,15-16,27H,8-9,11H2,1-2H3,(H,23,26)(H,29,30)(H,21,22,24)/t13-,15-,16?/m0/s1
InChIKeyVIKNLNWCEHEXBQ-JFXOEICMSA-N
XLogP0.75
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 69423886) is 3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CSc2ncn[nH]2)C1C(=O)O.
What is the InChIKey of 3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VIKNLNWCEHEXBQ-JFXOEICMSA-N. The full InChI is InChI=1S/C20H25N5O5S2/c1-20(2)16(18(29)30)25(11-32-20)17(28)15(27)13(8-12-6-4-3-5-7-12)23-14(26)9-31-19-21-10-22-24-19/h3-7,10,13,15-16,27H,8-9,11H2,1-2H3,(H,23,26)(H,29,30)(H,21,22,24)/t13-,15-,16?/m0/s1.
What are the key properties of 3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 479.58 g/mol, XLogP of 0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 69423886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).