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

C22H21F2N3O3 — CID 134152409

IUPACpropan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
SMILESCC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H21F2N3O3/c1-14(2)30-22(29)20(12-27-10-9-25-13-27)26-21(28)16-5-3-15(4-6-16)18-8-7-17(23)11-19(18)24/h3-11,13-14,20H,12H2,1-2H3,(H,26,28)/t20-/m0/s1
InChIKeyGNGIVBVTXCGBGL-FQEVSTJZSA-N
MW413.42 g/mol
LogP3.58
Rot. Bonds7

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

propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate (PubChem CID 134152409) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
PubChem CID134152409
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Namepropan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
SMILESCC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H21F2N3O3/c1-14(2)30-22(29)20(12-27-10-9-25-13-27)26-21(28)16-5-3-15(4-6-16)18-8-7-17(23)11-19(18)24/h3-11,13-14,20H,12H2,1-2H3,(H,26,28)/t20-/m0/s1
InChIKeyGNGIVBVTXCGBGL-FQEVSTJZSA-N
XLogP3.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134145234
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
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
N-[(2S)-1-imidazol-1-yl-4-methylpentan-2-yl]-4-phenylbenzamide
CID 155511960
4-(2,4-difluorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 119060880
3-amino-4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 61479380
N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 138697326
N-[(2S,3S)-1-imidazol-1-yl-3-methylpentan-2-yl]-3-methyl-4-phenylbenzamide
CID 155518982
ethane;N-(2-imidazol-1-yl-1-phenylethyl)-4-phenylbenzamide
CID 161441611
4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
CID 107025352

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate?
The IUPAC name of propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate (CID 134152409) is propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate is CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate?
The InChIKey is GNGIVBVTXCGBGL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-14(2)30-22(29)20(12-27-10-9-25-13-27)26-21(28)16-5-3-15(4-6-16)18-8-7-17(23)11-19(18)24/h3-11,13-14,20H,12H2,1-2H3,(H,26,28)/t20-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate?
propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate has a molecular weight of 413.42 g/mol, XLogP of 3.58, 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-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate is sourced from PubChem (CID 134152409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).