3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid

C13H20N2O3S — CID 122066295

IUPAC3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1csc(C(C)(C)C)n1
InChIInChI=1S/C13H20N2O3S/c1-8(11(17)18)10(16)14-6-5-9-7-19-12(15-9)13(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyDRQDIBSZMFEBIY-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.82
Rot. Bonds5

About 3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid

3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 122066295) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid
PubChem CID122066295
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1csc(C(C)(C)C)n1
InChIInChI=1S/C13H20N2O3S/c1-8(11(17)18)10(16)14-6-5-9-7-19-12(15-9)13(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyDRQDIBSZMFEBIY-UHFFFAOYSA-N
XLogP1.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.82
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

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-chloroacetamide
CID 146085974
2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620150
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64914510
(2R)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-4-methylpentanoic acid
CID 120511468
N-(3-aminobutyl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 119499665
4-(2-tert-butyl-1,3-thiazol-4-yl)butan-2-amine
CID 116888399
(2S,4S)-N-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120640813
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119177607
3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea
CID 97330875
3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 75437494
2-amino-2-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]acetamide;dihydrochloride
CID 119869430
2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propanoic acid
CID 114897299

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid (CID 122066295) is 3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCCc1csc(C(C)(C)C)n1.
What is the InChIKey of 3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is DRQDIBSZMFEBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8(11(17)18)10(16)14-6-5-9-7-19-12(15-9)13(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 284.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).