[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium

C14H18N3O2+ — CID 7019739

IUPAC[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium
SMILESCOC(=O)[C@@H]([NH3+])Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)13(15)7-12-9-17(10-16-12)8-11-5-3-2-4-6-11/h2-6,9-10,13H,7-8,15H2,1H3/p+1/t13-/m0/s1
InChIKeyYFMBSJZZOLRNRV-ZDUSSCGKSA-O
MW260.32 g/mol
LogP0.26
Rot. Bonds5

About [(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium

[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium (PubChem CID 7019739) has the molecular formula C14H18N3O2+ and a molecular weight of 260.32 g/mol. Its IUPAC name is [(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium
PubChem CID7019739
Molecular FormulaC14H18N3O2+
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium
SMILESCOC(=O)[C@@H]([NH3+])Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)13(15)7-12-9-17(10-16-12)8-11-5-3-2-4-6-11/h2-6,9-10,13H,7-8,15H2,1H3/p+1/t13-/m0/s1
InChIKeyYFMBSJZZOLRNRV-ZDUSSCGKSA-O
XLogP0.26
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate
CID 70857209
methyl (2R)-3-(1-benzylimidazol-4-yl)-2-[ethoxycarbonyl(ethyl)amino]propanoate
CID 23660208
4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione
CID 67276883
benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate
CID 54045687
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 119718202
methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate
CID 119789404
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
CID 178096968
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 119718248
(1-benzylimidazol-4-yl)methanamine
CID 82281097

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium (CID 7019739) is [(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium is COC(=O)[C@@H]([NH3+])Cc1cn(Cc2ccccc2)cn1.
What is the InChIKey of [(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium?
The InChIKey is YFMBSJZZOLRNRV-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H17N3O2/c1-19-14(18)13(15)7-12-9-17(10-16-12)8-11-5-3-2-4-6-11/h2-6,9-10,13H,7-8,15H2,1H3/p+1/t13-/m0/s1.
What are the key properties of [(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium?
[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium has a molecular weight of 260.32 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 7019739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).