methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate

C9H14N2O2S — CID 104865936

IUPACmethyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(C)c1cscn1
InChIInChI=1S/C9H14N2O2S/c1-6(8-4-14-5-10-8)11-7(2)9(12)13-3/h4-7,11H,1-3H3/t6?,7-/m0/s1
InChIKeyVBQJLESHSIDCJW-MLWJPKLSSA-N
MW214.29 g/mol
LogP1.36
Rot. Bonds4

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

methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate (PubChem CID 104865936) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate
PubChem CID104865936
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Namemethyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(C)c1cscn1
InChIInChI=1S/C9H14N2O2S/c1-6(8-4-14-5-10-8)11-7(2)9(12)13-3/h4-7,11H,1-3H3/t6?,7-/m0/s1
InChIKeyVBQJLESHSIDCJW-MLWJPKLSSA-N
XLogP1.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.36
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-(1,3-thiazol-4-yl)ethylamino]propanoate?
The IUPAC name of methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate (CID 104865936) is methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate is COC(=O)[C@H](C)NC(C)c1cscn1.
What is the InChIKey of methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate?
The InChIKey is VBQJLESHSIDCJW-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6(8-4-14-5-10-8)11-7(2)9(12)13-3/h4-7,11H,1-3H3/t6?,7-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate?
methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate has a molecular weight of 214.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate is sourced from PubChem (CID 104865936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).