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

C12H16N2O3S — CID 43354089

IUPAC3-methyl-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)C)cs1
InChIInChI=1S/C12H16N2O3S/c1-7(2)11(12(16)17)14-10(15)5-4-9-6-18-8(3)13-9/h4-7,11H,1-3H3,(H,14,15)(H,16,17)/b5-4+
InChIKeyFWKJEHMMPPTEIC-SNAWJCMRSA-N
MW268.34 g/mol
LogP1.69
Rot. Bonds5

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

3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43354089) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID43354089
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-methyl-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)C)cs1
InChIInChI=1S/C12H16N2O3S/c1-7(2)11(12(16)17)14-10(15)5-4-9-6-18-8(3)13-9/h4-7,11H,1-3H3,(H,14,15)(H,16,17)/b5-4+
InChIKeyFWKJEHMMPPTEIC-SNAWJCMRSA-N
XLogP1.69
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid (CID 43354089) is 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-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)C)cs1.
What is the InChIKey of 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is FWKJEHMMPPTEIC-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7(2)11(12(16)17)14-10(15)5-4-9-6-18-8(3)13-9/h4-7,11H,1-3H3,(H,14,15)(H,16,17)/b5-4+.
What are the key properties of 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid?
3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43354089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).