benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate

C22H22N4O4 — CID 16746619

IUPACbenzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H22N4O4/c1-14-7-6-10-17(11-14)26-21(28)19-18(23-13-24-19)20(27)25-15(2)22(29)30-12-16-8-4-3-5-9-16/h3-11,13,15H,12H2,1-2H3,(H,23,24)(H,25,27)(H,26,28)/t15-/m0/s1
InChIKeyJYEMUCWIDLSYBM-HNNXBMFYSA-N
MW406.44 g/mol
LogP2.83
Rot. Bonds7

About benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate

benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate (PubChem CID 16746619) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
PubChem CID16746619
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namebenzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H22N4O4/c1-14-7-6-10-17(11-14)26-21(28)19-18(23-13-24-19)20(27)25-15(2)22(29)30-12-16-8-4-3-5-9-16/h3-11,13,15H,12H2,1-2H3,(H,23,24)(H,25,27)(H,26,28)/t15-/m0/s1
InChIKeyJYEMUCWIDLSYBM-HNNXBMFYSA-N
XLogP2.83
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate (CID 16746619) is benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate is Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
The InChIKey is JYEMUCWIDLSYBM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-7-6-10-17(11-14)26-21(28)19-18(23-13-24-19)20(27)25-15(2)22(29)30-12-16-8-4-3-5-9-16/h3-11,13,15H,12H2,1-2H3,(H,23,24)(H,25,27)(H,26,28)/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate has a molecular weight of 406.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 16746619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).