methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate

C12H20N2O2S — CID 54883178

IUPACmethyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate
SMILESCCc1ncc(CNC(C(=O)OC)C(C)C)s1
InChIInChI=1S/C12H20N2O2S/c1-5-10-13-6-9(17-10)7-14-11(8(2)3)12(15)16-4/h6,8,11,14H,5,7H2,1-4H3
InChIKeyCEICKGVFTGAXQX-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.99
Rot. Bonds6

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

methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate (PubChem CID 54883178) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate
PubChem CID54883178
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Namemethyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate
SMILESCCc1ncc(CNC(C(=O)OC)C(C)C)s1
InChIInChI=1S/C12H20N2O2S/c1-5-10-13-6-9(17-10)7-14-11(8(2)3)12(15)16-4/h6,8,11,14H,5,7H2,1-4H3
InChIKeyCEICKGVFTGAXQX-UHFFFAOYSA-N
XLogP1.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate with MolForge

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Related Compounds

Methyl 2-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-2-methylpropanoate
CID 47426301
Methyl 3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 121517491
Methyl 2-{[(2-ethyl-1,3-thiazol-5-yl)methyl]amino}acetate
CID 60981922
Tert-butyl 2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]propanoate
CID 72129884
methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate
CID 10519342
Methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate
CID 18759138
methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 59721282
methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 59721293
methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 59721323
Methyl 3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 72367359
methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine
CID 90809173
methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine
CID 91348154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate (CID 54883178) is methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate is CCc1ncc(CNC(C(=O)OC)C(C)C)s1.
What is the InChIKey of methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate?
The InChIKey is CEICKGVFTGAXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-5-10-13-6-9(17-10)7-14-11(8(2)3)12(15)16-4/h6,8,11,14H,5,7H2,1-4H3.
What are the key properties of methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate?
methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate has a molecular weight of 256.37 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 54883178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).