propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate

C22H22FN3O3 — CID 134145234

IUPACpropan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
SMILESCC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C22H22FN3O3/c1-15(2)29-22(28)20(13-26-12-11-24-14-26)25-21(27)17-9-7-16(8-10-17)18-5-3-4-6-19(18)23/h3-12,14-15,20H,13H2,1-2H3,(H,25,27)/t20-/m0/s1
InChIKeyCEJFJBITCCNTOY-FQEVSTJZSA-N
MW395.43 g/mol
LogP3.44
Rot. Bonds7

About propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate

propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate (PubChem CID 134145234) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
PubChem CID134145234
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Namepropan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
SMILESCC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C22H22FN3O3/c1-15(2)29-22(28)20(13-26-12-11-24-14-26)25-21(27)17-9-7-16(8-10-17)18-5-3-4-6-19(18)23/h3-12,14-15,20H,13H2,1-2H3,(H,25,27)/t20-/m0/s1
InChIKeyCEJFJBITCCNTOY-FQEVSTJZSA-N
XLogP3.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134152409
methyl (2S)-3-imidazol-1-yl-2-[(4-phenylbenzoyl)amino]propanoate
CID 134136445
2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate
CID 134154971
ethane;N-(2-imidazol-1-yl-1-phenylethyl)-4-phenylbenzamide
CID 161441611
N-[(2S)-1-imidazol-1-yl-4-methylpentan-2-yl]-4-phenylbenzamide
CID 155511960
propan-2-yl 2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175042143
propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175042313
4-benzamido-N-[(2R)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 94159344
2-fluoro-N-[(2S)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422582
2-fluoro-N-[(2R)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422583
N-[(2S,3S)-1-imidazol-1-yl-3-methylpentan-2-yl]-3-methyl-4-phenylbenzamide
CID 155518982
N-(2-imidazol-1-yl-1-phenylethyl)-4-pyridin-4-ylbenzamide
CID 68512339

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate?
The IUPAC name of propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate (CID 134145234) is propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate is CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate?
The InChIKey is CEJFJBITCCNTOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-15(2)29-22(28)20(13-26-12-11-24-14-26)25-21(27)17-9-7-16(8-10-17)18-5-3-4-6-19(18)23/h3-12,14-15,20H,13H2,1-2H3,(H,25,27)/t20-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate?
propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate has a molecular weight of 395.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate is sourced from PubChem (CID 134145234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).