3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid

C10H14N2O3S — CID 122065703

IUPAC3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCc1nc(CNC(=O)C(C)C(=O)O)sc1C
InChIInChI=1S/C10H14N2O3S/c1-5(10(14)15)9(13)11-4-8-12-6(2)7(3)16-8/h5H,4H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyJDJOZDGOZCWBNJ-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.10
Rot. Bonds4

About 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid

3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 122065703) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID122065703
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCc1nc(CNC(=O)C(C)C(=O)O)sc1C
InChIInChI=1S/C10H14N2O3S/c1-5(10(14)15)9(13)11-4-8-12-6(2)7(3)16-8/h5H,4H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyJDJOZDGOZCWBNJ-UHFFFAOYSA-N
XLogP1.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 119891761
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]benzamide
CID 58883688
2-(3,5-dichlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-hydroxyacetamide
CID 84594698
3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide
CID 82110091
phenyl N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739115
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]benzamide
CID 110443135
4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122004521
2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropanoic acid
CID 114898424
1-cyclopropyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(3-methylbutan-2-yl)urea
CID 75378380
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-phenylpropanamide
CID 110441535
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-ethyl-2-hydroxybutyl)urea
CID 71867529
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111772900

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid (CID 122065703) is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid is Cc1nc(CNC(=O)C(C)C(=O)O)sc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is JDJOZDGOZCWBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-5(10(14)15)9(13)11-4-8-12-6(2)7(3)16-8/h5H,4H2,1-3H3,(H,11,13)(H,14,15).
What are the key properties of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid?
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).