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

C13H18N2O3S — CID 43170177

IUPAC4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCc1nc(/C=C/C(=O)NC(CC(C)C)C(=O)O)cs1
InChIInChI=1S/C13H18N2O3S/c1-8(2)6-11(13(17)18)15-12(16)5-4-10-7-19-9(3)14-10/h4-5,7-8,11H,6H2,1-3H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyLAQZPUVYDILKKY-SNAWJCMRSA-N
MW282.37 g/mol
LogP2.08
Rot. Bonds6

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

4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 43170177) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid
PubChem CID43170177
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCc1nc(/C=C/C(=O)NC(CC(C)C)C(=O)O)cs1
InChIInChI=1S/C13H18N2O3S/c1-8(2)6-11(13(17)18)15-12(16)5-4-10-7-19-9(3)14-10/h4-5,7-8,11H,6H2,1-3H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyLAQZPUVYDILKKY-SNAWJCMRSA-N
XLogP2.08
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.08
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 4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid (CID 43170177) is 4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid is Cc1nc(/C=C/C(=O)NC(CC(C)C)C(=O)O)cs1.
What is the InChIKey of 4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is LAQZPUVYDILKKY-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(2)6-11(13(17)18)15-12(16)5-4-10-7-19-9(3)14-10/h4-5,7-8,11H,6H2,1-3H3,(H,15,16)(H,17,18)/b5-4+.
What are the key properties of 4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 43170177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).