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

C13H18N2O3S — CID 43171235

IUPAC3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)/C=C/c1csc(C)n1)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-4-8(2)12(13(17)18)15-11(16)6-5-10-7-19-9(3)14-10/h5-8,12H,4H2,1-3H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyNBBXTNBXOUQCRO-AATRIKPKSA-N
MW282.37 g/mol
LogP2.08
Rot. Bonds6

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

3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 43171235) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid
PubChem CID43171235
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)/C=C/c1csc(C)n1)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-4-8(2)12(13(17)18)15-11(16)6-5-10-7-19-9(3)14-10/h5-8,12H,4H2,1-3H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyNBBXTNBXOUQCRO-AATRIKPKSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]pentanoic acid?
The IUPAC name of 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid (CID 43171235) is 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid is CCC(C)C(NC(=O)/C=C/c1csc(C)n1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is NBBXTNBXOUQCRO-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-8(2)12(13(17)18)15-11(16)6-5-10-7-19-9(3)14-10/h5-8,12H,4H2,1-3H3,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
3-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 3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 43171235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).