methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate

C13H23N3O2S — CID 107781939

IUPACmethyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1ncc[nH]1)NC(C)C
InChIInChI=1S/C13H23N3O2S/c1-9(2)16-13(4,11(17)18-5)8-10(3)19-12-14-6-7-15-12/h6-7,9-10,16H,8H2,1-5H3,(H,14,15)
InChIKeyATQASKARMRTLGA-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.21
Rot. Bonds7

About methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate

methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate (PubChem CID 107781939) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
PubChem CID107781939
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Namemethyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1ncc[nH]1)NC(C)C
InChIInChI=1S/C13H23N3O2S/c1-9(2)16-13(4,11(17)18-5)8-10(3)19-12-14-6-7-15-12/h6-7,9-10,16H,8H2,1-5H3,(H,14,15)
InChIKeyATQASKARMRTLGA-UHFFFAOYSA-N
XLogP2.21
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
CID 64711192
methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64703569
methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate
CID 64703307
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64704927
methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
CID 64709746
methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate
CID 103351434
methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 64710020
methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79670909
methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate
CID 64709876
methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate
CID 107781786
4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 107784596
methyl 2-methyl-2-(propan-2-ylamino)-4-(2-propan-2-ylimidazol-1-yl)pentanoate
CID 64704256

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The IUPAC name of methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate (CID 107781939) is methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate is COC(=O)C(C)(CC(C)Sc1ncc[nH]1)NC(C)C.
What is the InChIKey of methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The InChIKey is ATQASKARMRTLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(2)16-13(4,11(17)18-5)8-10(3)19-12-14-6-7-15-12/h6-7,9-10,16H,8H2,1-5H3,(H,14,15).
What are the key properties of methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate has a molecular weight of 285.41 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 107781939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).