methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate

C7H11N3O2S — CID 107781808

IUPACmethyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(N)CSc1ncc[nH]1
InChIInChI=1S/C7H11N3O2S/c1-12-6(11)5(8)4-13-7-9-2-3-10-7/h2-3,5H,4,8H2,1H3,(H,9,10)
InChIKeyXTHGAYHXPXOTDO-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.00
Rot. Bonds4

About methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate

methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate (PubChem CID 107781808) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate
PubChem CID107781808
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Namemethyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(N)CSc1ncc[nH]1
InChIInChI=1S/C7H11N3O2S/c1-12-6(11)5(8)4-13-7-9-2-3-10-7/h2-3,5H,4,8H2,1H3,(H,9,10)
InChIKeyXTHGAYHXPXOTDO-UHFFFAOYSA-N
XLogP0.00
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107781960
2-amino-3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 107784621
2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid
CID 107782758
methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate
CID 103351434
1-(1H-imidazol-2-ylsulfanyl)-3-(2-methoxyethoxy)propan-2-ol
CID 107780891
3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid
CID 107781988
1-(1H-imidazol-2-ylsulfanyl)-N-propylpropan-2-amine
CID 107783836
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
2-(1H-imidazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 103705488
methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 81092562
methyl 2-(1H-imidazol-2-yl)propanoate
CID 67005810
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate?
The IUPAC name of methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate (CID 107781808) is methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate is COC(=O)C(N)CSc1ncc[nH]1.
What is the InChIKey of methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate?
The InChIKey is XTHGAYHXPXOTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-12-6(11)5(8)4-13-7-9-2-3-10-7/h2-3,5H,4,8H2,1H3,(H,9,10).
What are the key properties of methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate?
methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate has a molecular weight of 201.25 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate is sourced from PubChem (CID 107781808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).