benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate

C22H22N4O4 — CID 24789487

IUPACbenzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N4O4/c1-15(17-10-6-3-7-11-17)26-22(29)20-19(24-14-25-20)21(28)23-12-18(27)30-13-16-8-4-2-5-9-16/h2-11,14-15H,12-13H2,1H3,(H,23,28)(H,24,25)(H,26,29)/t15-/m0/s1
InChIKeyGEZRGGAUJFYZHW-HNNXBMFYSA-N
MW406.44 g/mol
LogP2.37
Rot. Bonds8

About benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate

benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate (PubChem CID 24789487) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
PubChem CID24789487
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namebenzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N4O4/c1-15(17-10-6-3-7-11-17)26-22(29)20-19(24-14-25-20)21(28)23-12-18(27)30-13-16-8-4-2-5-9-16/h2-11,14-15H,12-13H2,1H3,(H,23,28)(H,24,25)(H,26,29)/t15-/m0/s1
InChIKeyGEZRGGAUJFYZHW-HNNXBMFYSA-N
XLogP2.37
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(1,2-oxazol-3-yl)-5-N-[(1R)-1-phenylethyl]-1H-imidazole-4,5-dicarboxamide
CID 42628367
benzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride
CID 56603522
benzyl 2-benzamidoacetate;ethane
CID 142836612
benzyl 2-[(3-aminopyrazine-2-carbonyl)amino]acetate
CID 16579660
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(furan-2-carbonylamino)acetate
CID 7880281
benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
CID 73319773
5-amino-N-(1-phenylethyl)-2H-triazole-4-carboxamide
CID 110484935
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
CID 73319763
benzyl 2-[(6-methylpyridine-2-carbonyl)amino]acetate
CID 32677770
benzyl 2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]acetate
CID 30396801

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate (CID 24789487) is benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate is C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The InChIKey is GEZRGGAUJFYZHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-15(17-10-6-3-7-11-17)26-22(29)20-19(24-14-25-20)21(28)23-12-18(27)30-13-16-8-4-2-5-9-16/h2-11,14-15H,12-13H2,1H3,(H,23,28)(H,24,25)(H,26,29)/t15-/m0/s1.
What are the key properties of benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate has a molecular weight of 406.44 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 24789487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).