methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate

C16H21N3O2 — CID 70857209

IUPACmethyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate
SMILESCCN[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)OC
InChIInChI=1S/C16H21N3O2/c1-3-17-15(16(20)21-2)9-14-11-19(12-18-14)10-13-7-5-4-6-8-13/h4-8,11-12,15,17H,3,9-10H2,1-2H3/t15-/m0/s1
InChIKeyNITKZFXFCWCAET-HNNXBMFYSA-N
MW287.36 g/mol
LogP1.62
Rot. Bonds7

About methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate

methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate (PubChem CID 70857209) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate
PubChem CID70857209
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate
SMILESCCN[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)OC
InChIInChI=1S/C16H21N3O2/c1-3-17-15(16(20)21-2)9-14-11-19(12-18-14)10-13-7-5-4-6-8-13/h4-8,11-12,15,17H,3,9-10H2,1-2H3/t15-/m0/s1
InChIKeyNITKZFXFCWCAET-HNNXBMFYSA-N
XLogP1.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7019739
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
2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid
CID 101337055
(2R)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010585
(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)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride
CID 119812144
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-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride
CID 119726698

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate (CID 70857209) is methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate is CCN[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate?
The InChIKey is NITKZFXFCWCAET-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-17-15(16(20)21-2)9-14-11-19(12-18-14)10-13-7-5-4-6-8-13/h4-8,11-12,15,17H,3,9-10H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate?
methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate has a molecular weight of 287.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate is sourced from PubChem (CID 70857209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).