methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate

C13H22N2O2S — CID 63752427

IUPACmethyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)c1sc(C)nc1C)C(C)C
InChIInChI=1S/C13H22N2O2S/c1-7(2)11(13(16)17-6)15-9(4)12-8(3)14-10(5)18-12/h7,9,11,15H,1-6H3/t9?,11-/m0/s1
InChIKeyKNOQGXVJYJXUKU-UMJHXOGRSA-N
MW270.40 g/mol
LogP2.61
Rot. Bonds5

About methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate

methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate (PubChem CID 63752427) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate
PubChem CID63752427
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Namemethyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)c1sc(C)nc1C)C(C)C
InChIInChI=1S/C13H22N2O2S/c1-7(2)11(13(16)17-6)15-9(4)12-8(3)14-10(5)18-12/h7,9,11,15H,1-6H3/t9?,11-/m0/s1
InChIKeyKNOQGXVJYJXUKU-UMJHXOGRSA-N
XLogP2.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methylbutanoate
CID 116887286
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]ethanamine
CID 63752942
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid
CID 79391642
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]ethyl carbamate
CID 83210951
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propanamide
CID 61193122
N-cyclopropyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propanamide
CID 61192769
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]pentanoic acid
CID 65054987
1-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]cyclobutane-1-carboxamide
CID 81172876
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pentan-3-amine
CID 61193894
tert-butyl N-[2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutyl]carbamate
CID 107253936
1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 19805509
1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutan-2-ol
CID 115720451

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate (CID 63752427) is methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(C)c1sc(C)nc1C)C(C)C.
What is the InChIKey of methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate?
The InChIKey is KNOQGXVJYJXUKU-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-7(2)11(13(16)17-6)15-9(4)12-8(3)14-10(5)18-12/h7,9,11,15H,1-6H3/t9?,11-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate?
methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate has a molecular weight of 270.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate is sourced from PubChem (CID 63752427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).