tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate

C15H24N2O3S — CID 106707199

IUPACtert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate
SMILESCc1nc(C)c(C(C)NC(=O)CCC(=O)OC(C)(C)C)s1
InChIInChI=1S/C15H24N2O3S/c1-9-14(21-11(3)16-9)10(2)17-12(18)7-8-13(19)20-15(4,5)6/h10H,7-8H2,1-6H3,(H,17,18)
InChIKeyHNAZDMVDTJROKE-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate

tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate (PubChem CID 106707199) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate
PubChem CID106707199
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Nametert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate
SMILESCc1nc(C)c(C(C)NC(=O)CCC(=O)OC(C)(C)C)s1
InChIInChI=1S/C15H24N2O3S/c1-9-14(21-11(3)16-9)10(2)17-12(18)7-8-13(19)20-15(4,5)6/h10H,7-8H2,1-6H3,(H,17,18)
InChIKeyHNAZDMVDTJROKE-UHFFFAOYSA-N
XLogP3.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 63681437
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
CID 62232141
tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate
CID 81337805
tert-butyl N-[2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutyl]carbamate
CID 107253936
tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate
CID 106707023
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 79801901
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-(2-methoxyphenyl)butanamide
CID 171132772
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107025586
tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate
CID 106707193
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62822382
(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927798
1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47329251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate (CID 106707199) is tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate is Cc1nc(C)c(C(C)NC(=O)CCC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate?
The InChIKey is HNAZDMVDTJROKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-9-14(21-11(3)16-9)10(2)17-12(18)7-8-13(19)20-15(4,5)6/h10H,7-8H2,1-6H3,(H,17,18).
What are the key properties of tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate?
tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate has a molecular weight of 312.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 106707199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).