2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate

C9H12N2O3S — CID 15053527

IUPAC2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate
SMILESCC(C)COC(=O)C(=O)c1csc(N)n1
InChIInChI=1S/C9H12N2O3S/c1-5(2)3-14-8(13)7(12)6-4-15-9(10)11-6/h4-5H,3H2,1-2H3,(H2,10,11)
InChIKeyZNZXXALJGNVEPN-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.11
Rot. Bonds4

About 2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate

2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate (PubChem CID 15053527) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate
PubChem CID15053527
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate
SMILESCC(C)COC(=O)C(=O)c1csc(N)n1
InChIInChI=1S/C9H12N2O3S/c1-5(2)3-14-8(13)7(12)6-4-15-9(10)11-6/h4-5H,3H2,1-2H3,(H2,10,11)
InChIKeyZNZXXALJGNVEPN-UHFFFAOYSA-N
XLogP1.11
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-oxo-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]acetate
CID 15053516
ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate
CID 11777216
1-(2-amino-1,3-thiazol-4-yl)ethanone
CID 3111964
2-amino-N-ethyl-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 62788372
2-amino-N-ethyl-N-(1-methoxypropan-2-yl)-1,3-thiazole-4-carboxamide
CID 62788947
2-amino-N-methyl-N-(4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 62788598
propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate
CID 54365133
propyl 2-amino-1,3-thiazole-4-carboxylate
CID 58670395
2-amino-N-(1-hydroxypropan-2-yl)-1,3-thiazole-4-carboxamide
CID 62786815
1-(2-amino-1,3-thiazol-4-yl)butan-1-one
CID 13040576
3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 62787414
2-amino-N-(2-methylbutyl)-1,3-thiazole-4-carboxamide
CID 62787415

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate?
The IUPAC name of 2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate (CID 15053527) is 2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate.
What is the SMILES notation for 2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate?
The canonical SMILES for 2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate is CC(C)COC(=O)C(=O)c1csc(N)n1.
What is the InChIKey of 2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate?
The InChIKey is ZNZXXALJGNVEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5(2)3-14-8(13)7(12)6-4-15-9(10)11-6/h4-5H,3H2,1-2H3,(H2,10,11).
What are the key properties of 2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate?
2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate has a molecular weight of 228.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate is sourced from PubChem (CID 15053527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).