methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate

C13H21N3O3S — CID 47115589

IUPACmethyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1nccn1C
InChIInChI=1S/C13H21N3O3S/c1-9(2)7-10(12(18)19-4)15-11(17)8-20-13-14-5-6-16(13)3/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)
InChIKeySTSHDGNWACSLJA-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.22
Rot. Bonds7

About methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate

methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate (PubChem CID 47115589) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate
PubChem CID47115589
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Namemethyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1nccn1C
InChIInChI=1S/C13H21N3O3S/c1-9(2)7-10(12(18)19-4)15-11(17)8-20-13-14-5-6-16(13)3/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)
InChIKeySTSHDGNWACSLJA-UHFFFAOYSA-N
XLogP1.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate (CID 47115589) is methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)CSc1nccn1C.
What is the InChIKey of methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate?
The InChIKey is STSHDGNWACSLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9(2)7-10(12(18)19-4)15-11(17)8-20-13-14-5-6-16(13)3/h5-6,9-10H,7-8H2,1-4H3,(H,15,17).
What are the key properties of methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate?
methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate has a molecular weight of 299.40 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate is sourced from PubChem (CID 47115589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).