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

C12H20N2O2S — CID 55179475

IUPACmethyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cnc(C(C)(C)C)s1
InChIInChI=1S/C12H20N2O2S/c1-8(10(15)16-5)13-6-9-7-14-11(17-9)12(2,3)4/h7-8,13H,6H2,1-5H3/t8-/m0/s1
InChIKeyAAQMXFYDNNVOSY-QMMMGPOBSA-N
MW256.37 g/mol
LogP2.09
Rot. Bonds4

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

methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate (PubChem CID 55179475) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate
PubChem CID55179475
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Namemethyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cnc(C(C)(C)C)s1
InChIInChI=1S/C12H20N2O2S/c1-8(10(15)16-5)13-6-9-7-14-11(17-9)12(2,3)4/h7-8,13H,6H2,1-5H3/t8-/m0/s1
InChIKeyAAQMXFYDNNVOSY-QMMMGPOBSA-N
XLogP2.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate (CID 55179475) is methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate is COC(=O)[C@H](C)NCc1cnc(C(C)(C)C)s1.
What is the InChIKey of methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate?
The InChIKey is AAQMXFYDNNVOSY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8(10(15)16-5)13-6-9-7-14-11(17-9)12(2,3)4/h7-8,13H,6H2,1-5H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate?
methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoate has a molecular weight of 256.37 g/mol, XLogP of 2.09, 4 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]propanoate is sourced from PubChem (CID 55179475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).