(Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid

C21H26N2O5S — CID 70578616

IUPAC(Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCc1sc(-c2ccccc2)nc1OC[C@H](CNC(C)(C)C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C21H26N2O5S/c1-14-19(23-20(29-14)15-8-6-5-7-9-15)27-13-16(12-22-21(2,3)4)28-18(26)11-10-17(24)25/h5-11,16,22H,12-13H2,1-4H3,(H,24,25)/b11-10-/t16-/m0/s1
InChIKeyWPPJSXRLBBAGPP-SNGWPZLWSA-N
MW418.52 g/mol
LogP3.44
Rot. Bonds9

About (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid

(Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 70578616) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID70578616
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCc1sc(-c2ccccc2)nc1OC[C@H](CNC(C)(C)C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C21H26N2O5S/c1-14-19(23-20(29-14)15-8-6-5-7-9-15)27-13-16(12-22-21(2,3)4)28-18(26)11-10-17(24)25/h5-11,16,22H,12-13H2,1-4H3,(H,24,25)/b11-10-/t16-/m0/s1
InChIKeyWPPJSXRLBBAGPP-SNGWPZLWSA-N
XLogP3.44
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid (CID 70578616) is (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid is Cc1sc(-c2ccccc2)nc1OC[C@H](CNC(C)(C)C)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is WPPJSXRLBBAGPP-SNGWPZLWSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-19(23-20(29-14)15-8-6-5-7-9-15)27-13-16(12-22-21(2,3)4)28-18(26)11-10-17(24)25/h5-11,16,22H,12-13H2,1-4H3,(H,24,25)/b11-10-/t16-/m0/s1.
What are the key properties of (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid?
(Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 418.52 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 70578616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).