methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate

C10H15N3O3 — CID 155139287

IUPACmethyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CC(Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C10H15N3O3/c1-11-9(14)4-7(10(15)16-2)3-8-5-12-6-13-8/h5-7H,3-4H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyKYURMNAWXHHETQ-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.12
Rot. Bonds5

About methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate

methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate (PubChem CID 155139287) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
PubChem CID155139287
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Namemethyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CC(Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C10H15N3O3/c1-11-9(14)4-7(10(15)16-2)3-8-5-12-6-13-8/h5-7H,3-4H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyKYURMNAWXHHETQ-UHFFFAOYSA-N
XLogP-0.12
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium
CID 7020800
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62763548
methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate
CID 174342362
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate
CID 91341823
dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate
CID 23245054

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate?
The IUPAC name of methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate (CID 155139287) is methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate?
The canonical SMILES for methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate is CNC(=O)CC(Cc1cnc[nH]1)C(=O)OC.
What is the InChIKey of methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate?
The InChIKey is KYURMNAWXHHETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-11-9(14)4-7(10(15)16-2)3-8-5-12-6-13-8/h5-7H,3-4H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate?
methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate has a molecular weight of 225.25 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 155139287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).