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

C16H21N3O5S — CID 70547687

IUPAC(Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-cyano-2-methyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCc1nc(OC[C@H](CNC(C)(C)C)OC(=O)/C=C\C(=O)O)c(C#N)s1
InChIInChI=1S/C16H21N3O5S/c1-10-19-15(12(7-17)25-10)23-9-11(8-18-16(2,3)4)24-14(22)6-5-13(20)21/h5-6,11,18H,8-9H2,1-4H3,(H,20,21)/b6-5-/t11-/m0/s1
InChIKeyWNMZVQHEOSAKGO-GZTOBOFZSA-N
MW367.43 g/mol
LogP1.64
Rot. Bonds8

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

(Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-cyano-2-methyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 70547687) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-cyano-2-methyl-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-cyano-2-methyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID70547687
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name(Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-cyano-2-methyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCc1nc(OC[C@H](CNC(C)(C)C)OC(=O)/C=C\C(=O)O)c(C#N)s1
InChIInChI=1S/C16H21N3O5S/c1-10-19-15(12(7-17)25-10)23-9-11(8-18-16(2,3)4)24-14(22)6-5-13(20)21/h5-6,11,18H,8-9H2,1-4H3,(H,20,21)/b6-5-/t11-/m0/s1
InChIKeyWNMZVQHEOSAKGO-GZTOBOFZSA-N
XLogP1.64
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-cyano-2-methyl-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-cyano-2-methyl-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-cyano-2-methyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid (CID 70547687) is (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-cyano-2-methyl-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-cyano-2-methyl-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-cyano-2-methyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid is Cc1nc(OC[C@H](CNC(C)(C)C)OC(=O)/C=C\C(=O)O)c(C#N)s1.
What is the InChIKey of (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-cyano-2-methyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is WNMZVQHEOSAKGO-GZTOBOFZSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-10-19-15(12(7-17)25-10)23-9-11(8-18-16(2,3)4)24-14(22)6-5-13(20)21/h5-6,11,18H,8-9H2,1-4H3,(H,20,21)/b6-5-/t11-/m0/s1.
What are the key properties of (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-cyano-2-methyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid?
(Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-cyano-2-methyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 367.43 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-cyano-2-methyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 70547687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).