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

C10H14N2O3S — CID 62232141

IUPAC3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
SMILESCc1nc(C)c(C(C)NC(=O)CC(=O)O)s1
InChIInChI=1S/C10H14N2O3S/c1-5-10(16-7(3)11-5)6(2)12-8(13)4-9(14)15/h6H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXWKNYHSSAWXLPF-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.41
Rot. Bonds4

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

3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid (PubChem CID 62232141) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
PubChem CID62232141
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
SMILESCc1nc(C)c(C(C)NC(=O)CC(=O)O)s1
InChIInChI=1S/C10H14N2O3S/c1-5-10(16-7(3)11-5)6(2)12-8(13)4-9(14)15/h6H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXWKNYHSSAWXLPF-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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

2-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 63681437
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107025586
(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757573
2-(1-aminocyclobutyl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 79853933
tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate
CID 106707199
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 79801901
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-N-methylacetamide
CID 61193340
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]cyclopropanecarboxamide
CID 47317373
2-(3,5-dimethylpyrazol-1-yl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 47317448
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62822382
1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47329251
(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927798

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid (CID 62232141) is 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid is Cc1nc(C)c(C(C)NC(=O)CC(=O)O)s1.
What is the InChIKey of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid?
The InChIKey is XWKNYHSSAWXLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-5-10(16-7(3)11-5)6(2)12-8(13)4-9(14)15/h6H,4H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid?
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62232141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).