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

C16H28N2O2S — CID 43776167

IUPACmethyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)c1sc(C(C)(C)C)nc1C)C(C)C
InChIInChI=1S/C16H28N2O2S/c1-9(2)12(14(19)20-8)17-10(3)13-11(4)18-15(21-13)16(5,6)7/h9-10,12,17H,1-8H3/t10?,12-/m0/s1
InChIKeyDQSJAXRIYBSKIT-KFJBMODSSA-N
MW312.48 g/mol
LogP3.60
Rot. Bonds5

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

methyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate (PubChem CID 43776167) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is methyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate
PubChem CID43776167
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Namemethyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)c1sc(C(C)(C)C)nc1C)C(C)C
InChIInChI=1S/C16H28N2O2S/c1-9(2)12(14(19)20-8)17-10(3)13-11(4)18-15(21-13)16(5,6)7/h9-10,12,17H,1-8H3/t10?,12-/m0/s1
InChIKeyDQSJAXRIYBSKIT-KFJBMODSSA-N
XLogP3.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate (CID 43776167) is methyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(C)c1sc(C(C)(C)C)nc1C)C(C)C.
What is the InChIKey of methyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate?
The InChIKey is DQSJAXRIYBSKIT-KFJBMODSSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-9(2)12(14(19)20-8)17-10(3)13-11(4)18-15(21-13)16(5,6)7/h9-10,12,17H,1-8H3/t10?,12-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate?
methyl (2S)-2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate has a molecular weight of 312.48 g/mol, XLogP of 3.60, 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-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutanoate is sourced from PubChem (CID 43776167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).