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

C13H18N2O3S — CID 43618884

IUPAC2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(C)(NC(=O)/C=C/c1csc(C)n1)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-4-7-13(3,12(17)18)15-11(16)6-5-10-8-19-9(2)14-10/h5-6,8H,4,7H2,1-3H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyLSHNKZNUNZEGOA-AATRIKPKSA-N
MW282.37 g/mol
LogP2.22
Rot. Bonds6

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

2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 43618884) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid
PubChem CID43618884
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(C)(NC(=O)/C=C/c1csc(C)n1)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-4-7-13(3,12(17)18)15-11(16)6-5-10-8-19-9(2)14-10/h5-6,8H,4,7H2,1-3H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyLSHNKZNUNZEGOA-AATRIKPKSA-N
XLogP2.22
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 ≤ 52.22
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 2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid (CID 43618884) is 2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid is CCCC(C)(NC(=O)/C=C/c1csc(C)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is LSHNKZNUNZEGOA-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-7-13(3,12(17)18)15-11(16)6-5-10-8-19-9(2)14-10/h5-6,8H,4,7H2,1-3H3,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of 2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
2-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 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 43618884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).