benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate

C22H23N3O3 — CID 54045687

IUPACbenzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23N3O3/c1-17(26)24-21(22(27)28-15-19-10-6-3-7-11-19)12-20-14-25(16-23-20)13-18-8-4-2-5-9-18/h2-11,14,16,21H,12-13,15H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeyLPKQUKJQZHFOCG-NRFANRHFSA-N
MW377.44 g/mol
LogP2.72
Rot. Bonds8

About benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate

benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate (PubChem CID 54045687) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate
PubChem CID54045687
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namebenzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23N3O3/c1-17(26)24-21(22(27)28-15-19-10-6-3-7-11-19)12-20-14-25(16-23-20)13-18-8-4-2-5-9-18/h2-11,14,16,21H,12-13,15H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeyLPKQUKJQZHFOCG-NRFANRHFSA-N
XLogP2.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate
CID 70857209
2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid
CID 101337055
[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7019739
(2R)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010585
4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione
CID 67276883
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
(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
methyl (2R)-3-(1-benzylimidazol-4-yl)-2-[ethoxycarbonyl(ethyl)amino]propanoate
CID 23660208
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 119718202
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
methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate
CID 101161769

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate?
The IUPAC name of benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate (CID 54045687) is benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate is CC(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate?
The InChIKey is LPKQUKJQZHFOCG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-17(26)24-21(22(27)28-15-19-10-6-3-7-11-19)12-20-14-25(16-23-20)13-18-8-4-2-5-9-18/h2-11,14,16,21H,12-13,15H2,1H3,(H,24,26)/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate?
benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate has a molecular weight of 377.44 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate is sourced from PubChem (CID 54045687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).