methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate

C14H24N2O2S — CID 55179474

IUPACmethyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1cnc(C(C)(C)C)s1)C(C)C
InChIInChI=1S/C14H24N2O2S/c1-9(2)11(12(17)18-6)15-7-10-8-16-13(19-10)14(3,4)5/h8-9,11,15H,7H2,1-6H3/t11-/m0/s1
InChIKeyKSAKPQYYLONCHH-NSHDSACASA-N
MW284.43 g/mol
LogP2.73
Rot. Bonds5

About methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate

methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate (PubChem CID 55179474) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate
PubChem CID55179474
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Namemethyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1cnc(C(C)(C)C)s1)C(C)C
InChIInChI=1S/C14H24N2O2S/c1-9(2)11(12(17)18-6)15-7-10-8-16-13(19-10)14(3,4)5/h8-9,11,15H,7H2,1-6H3/t11-/m0/s1
InChIKeyKSAKPQYYLONCHH-NSHDSACASA-N
XLogP2.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 60941784
2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutan-1-ol
CID 79254041
methyl (2R,3S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 99834931
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate
CID 43452285
tert-butyl N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]carbamate
CID 133059461
methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
(2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]butan-1-ol
CID 104980601
ethyl 2-(2-tert-butyl-1,3-thiazol-5-yl)acetate
CID 58560957
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904081
1-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-methylpropoxy)methanamine
CID 82710745
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-cyclobutylethanamine
CID 115768431

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate (CID 55179474) is methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1cnc(C(C)(C)C)s1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate?
The InChIKey is KSAKPQYYLONCHH-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-9(2)11(12(17)18-6)15-7-10-8-16-13(19-10)14(3,4)5/h8-9,11,15H,7H2,1-6H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate has a molecular weight of 284.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 55179474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).