benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate

C22H22N4O4 — CID 24789268

IUPACbenzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N4O4/c1-15(22(29)30-13-17-10-6-3-7-11-17)26-21(28)19-18(24-14-25-19)20(27)23-12-16-8-4-2-5-9-16/h2-11,14-15H,12-13H2,1H3,(H,23,27)(H,24,25)(H,26,28)/t15-/m0/s1
InChIKeySHGWYAYDSNHKAM-HNNXBMFYSA-N
MW406.44 g/mol
LogP2.20
Rot. Bonds8

About benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate

benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate (PubChem CID 24789268) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate
PubChem CID24789268
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namebenzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N4O4/c1-15(22(29)30-13-17-10-6-3-7-11-17)26-21(28)19-18(24-14-25-19)20(27)23-12-16-8-4-2-5-9-16/h2-11,14-15H,12-13H2,1H3,(H,23,27)(H,24,25)(H,26,28)/t15-/m0/s1
InChIKeySHGWYAYDSNHKAM-HNNXBMFYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate (CID 24789268) is benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate is C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The InChIKey is SHGWYAYDSNHKAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-15(22(29)30-13-17-10-6-3-7-11-17)26-21(28)19-18(24-14-25-19)20(27)23-12-16-8-4-2-5-9-16/h2-11,14-15H,12-13H2,1H3,(H,23,27)(H,24,25)(H,26,28)/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate?
benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate has a molecular weight of 406.44 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 24789268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).