2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid

C10H14N2O3S — CID 82820922

IUPAC2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCCc1nccs1
InChIInChI=1S/C10H14N2O3S/c1-10(2,9(14)15)8(13)12-4-3-7-11-5-6-16-7/h5-6H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyFMPXYVIEXPYXON-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.91
Rot. Bonds5

About 2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid

2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid (PubChem CID 82820922) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid
PubChem CID82820922
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCCc1nccs1
InChIInChI=1S/C10H14N2O3S/c1-10(2,9(14)15)8(13)12-4-3-7-11-5-6-16-7/h5-6H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyFMPXYVIEXPYXON-UHFFFAOYSA-N
XLogP0.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.91
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

(2S)-2-amino-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 63239799
2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 63240426
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 76988657
1-[2-(1,3-thiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 49470389
2-methyl-2-(1,3-thiazol-2-ylmethylamino)propanoic acid
CID 78969560
2-methyl-3-(methylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119860322
2-bromo-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 82110511
2-amino-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide
CID 63239940
1-benzyl-3-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 49470436
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 76988662
(2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 107566965
2-methyl-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 62407842

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid (CID 82820922) is 2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid is CC(C)(C(=O)O)C(=O)NCCc1nccs1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid?
The InChIKey is FMPXYVIEXPYXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-10(2,9(14)15)8(13)12-4-3-7-11-5-6-16-7/h5-6H,3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid?
2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid has a molecular weight of 242.30 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid is sourced from PubChem (CID 82820922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).