methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate

C12H18N4O2S — CID 157432685

IUPACmethane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
SMILESC.COC(=O)[C@@H](N)Cc1cn(Cc2cncs2)cn1
InChIInChI=1S/C11H14N4O2S.CH4/c1-17-11(16)10(12)2-8-4-15(6-14-8)5-9-3-13-7-18-9;/h3-4,6-7,10H,2,5,12H2,1H3;1H4/t10-;/m0./s1
InChIKeyBQSQARWWCUDYQV-PPHPATTJSA-N
MW282.37 g/mol
LogP1.07
Rot. Bonds5

About methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate

methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate (PubChem CID 157432685) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
PubChem CID157432685
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Namemethane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
SMILESC.COC(=O)[C@@H](N)Cc1cn(Cc2cncs2)cn1
InChIInChI=1S/C11H14N4O2S.CH4/c1-17-11(16)10(12)2-8-4-15(6-14-8)5-9-3-13-7-18-9;/h3-4,6-7,10H,2,5,12H2,1H3;1H4/t10-;/m0./s1
InChIKeyBQSQARWWCUDYQV-PPHPATTJSA-N
XLogP1.07
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate?
The IUPAC name of methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate (CID 157432685) is methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate.
What is the SMILES notation for methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate?
The canonical SMILES for methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate is C.COC(=O)[C@@H](N)Cc1cn(Cc2cncs2)cn1.
What is the InChIKey of methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate?
The InChIKey is BQSQARWWCUDYQV-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14N4O2S.CH4/c1-17-11(16)10(12)2-8-4-15(6-14-8)5-9-3-13-7-18-9;/h3-4,6-7,10H,2,5,12H2,1H3;1H4/t10-;/m0./s1.
What are the key properties of methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate?
methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate has a molecular weight of 282.37 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate is sourced from PubChem (CID 157432685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).