3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid

C11H14N2O4S — CID 43170319

IUPAC3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid
SMILESCc1nc(/C=C/C(=O)NC(C(=O)O)C(C)O)cs1
InChIInChI=1S/C11H14N2O4S/c1-6(14)10(11(16)17)13-9(15)4-3-8-5-18-7(2)12-8/h3-6,10,14H,1-2H3,(H,13,15)(H,16,17)/b4-3+
InChIKeyGDOWZKSQMQHOQN-ONEGZZNKSA-N
MW270.31 g/mol
LogP0.41
Rot. Bonds5

About 3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid

3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43170319) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID43170319
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid
SMILESCc1nc(/C=C/C(=O)NC(C(=O)O)C(C)O)cs1
InChIInChI=1S/C11H14N2O4S/c1-6(14)10(11(16)17)13-9(15)4-3-8-5-18-7(2)12-8/h3-6,10,14H,1-2H3,(H,13,15)(H,16,17)/b4-3+
InChIKeyGDOWZKSQMQHOQN-ONEGZZNKSA-N
XLogP0.41
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid (CID 43170319) is 3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid is Cc1nc(/C=C/C(=O)NC(C(=O)O)C(C)O)cs1.
What is the InChIKey of 3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is GDOWZKSQMQHOQN-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-6(14)10(11(16)17)13-9(15)4-3-8-5-18-7(2)12-8/h3-6,10,14H,1-2H3,(H,13,15)(H,16,17)/b4-3+.
What are the key properties of 3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid?
3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 270.31 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43170319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).