4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid

C13H18N2O3S — CID 91943249

IUPAC4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid
SMILESCc1ncc(C=CC(=O)NC(CC(C)C)C(=O)O)s1
InChIInChI=1S/C13H18N2O3S/c1-8(2)6-11(13(17)18)15-12(16)5-4-10-7-14-9(3)19-10/h4-5,7-8,11H,6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyGGKKENLSMWMSAY-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.08
Rot. Bonds6

About 4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid

4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid (PubChem CID 91943249) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid
PubChem CID91943249
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid
SMILESCc1ncc(C=CC(=O)NC(CC(C)C)C(=O)O)s1
InChIInChI=1S/C13H18N2O3S/c1-8(2)6-11(13(17)18)15-12(16)5-4-10-7-14-9(3)19-10/h4-5,7-8,11H,6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyGGKKENLSMWMSAY-UHFFFAOYSA-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-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid (CID 91943249) is 4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid is Cc1ncc(C=CC(=O)NC(CC(C)C)C(=O)O)s1.
What is the InChIKey of 4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid?
The InChIKey is GGKKENLSMWMSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(2)6-11(13(17)18)15-12(16)5-4-10-7-14-9(3)19-10/h4-5,7-8,11H,6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid?
4-methyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]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-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]pentanoic acid is sourced from PubChem (CID 91943249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).