[(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate

C16H18N2O3S — CID 95049199

IUPAC[(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCC(C)(C)c1ncc(C(=O)O[C@H](C(N)=O)c2ccccc2)s1
InChIInChI=1S/C16H18N2O3S/c1-16(2,3)15-18-9-11(22-15)14(20)21-12(13(17)19)10-7-5-4-6-8-10/h4-9,12H,1-3H3,(H2,17,19)/t12-/m0/s1
InChIKeyALXZYLPZVHJILX-LBPRGKRZSA-N
MW318.40 g/mol
LogP2.82
Rot. Bonds4

About [(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate

[(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate (PubChem CID 95049199) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate
PubChem CID95049199
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCC(C)(C)c1ncc(C(=O)O[C@H](C(N)=O)c2ccccc2)s1
InChIInChI=1S/C16H18N2O3S/c1-16(2,3)15-18-9-11(22-15)14(20)21-12(13(17)19)10-7-5-4-6-8-10/h4-9,12H,1-3H3,(H2,17,19)/t12-/m0/s1
InChIKeyALXZYLPZVHJILX-LBPRGKRZSA-N
XLogP2.82
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) 2-(5-propan-2-yl-1,3-thiazol-2-yl)acetate
CID 57042623
(2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16596183
2-tert-butyl-1,3-thiazole-5-carbohydrazide
CID 82423621
[(1R)-2-amino-2-oxo-1-phenylethyl] 1-methylindole-3-carboxylate
CID 41471077
(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate
CID 42886743
(2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate
CID 47017674
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 42931304
(2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate
CID 55492653
(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate
CID 42897228
[(1R)-2-amino-2-oxo-1-phenylethyl] 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxylate
CID 100851644
(2-amino-2-oxo-1-phenylethyl) methanesulfonate
CID 57276683
2-[dibromo(hydroxy)methoxy]-2-phenylacetamide
CID 20847466

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate (CID 95049199) is [(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate is CC(C)(C)c1ncc(C(=O)O[C@H](C(N)=O)c2ccccc2)s1.
What is the InChIKey of [(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate?
The InChIKey is ALXZYLPZVHJILX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-16(2,3)15-18-9-11(22-15)14(20)21-12(13(17)19)10-7-5-4-6-8-10/h4-9,12H,1-3H3,(H2,17,19)/t12-/m0/s1.
What are the key properties of [(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate?
[(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-amino-2-oxo-1-phenylethyl] 2-tert-butyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 95049199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).