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

C20H18FN3O3 — CID 134132963

IUPACmethyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
SMILESCOC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C20H18FN3O3/c1-27-20(26)18(12-24-11-10-22-13-24)23-19(25)15-8-6-14(7-9-15)16-4-2-3-5-17(16)21/h2-11,13,18H,12H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyHUPMFKWQKDQLDA-SFHVURJKSA-N
MW367.38 g/mol
LogP2.66
Rot. Bonds6

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

methyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate (PubChem CID 134132963) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
PubChem CID134132963
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Namemethyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
SMILESCOC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C20H18FN3O3/c1-27-20(26)18(12-24-11-10-22-13-24)23-19(25)15-8-6-14(7-9-15)16-4-2-3-5-17(16)21/h2-11,13,18H,12H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyHUPMFKWQKDQLDA-SFHVURJKSA-N
XLogP2.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622765
(2S)-2-[[4-[(E)-2-imidazol-1-ylethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 9890363
N-[3-(1H-imidazol-1-yl)propyl][1,1'-biphenyl]-4-carboxamide
CID 3433998
N-(5-Imidazol-1-yl-pentyl)-4-trifluoromethyl-benzamide
CID 13588953
2-methylpropyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 132550264
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[(2R)-2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide
CID 11757575
N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2872941
N-[2-(4-Fluoro-phenyl)-1-(3-imidazol-1-yl-propylcarbamoyl)-vinyl]-4-methyl-benzamide
CID 2874409
N-[(1E)-1-(2-fluorophenyl)-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 5924431
(S)-2-(3-((1H-imidazol-1-yl)methyl)benzamido)-3-phenylpropanoic acid
CID 16124929
(2Z)-N-(3-imidazolylpropyl)-3-(4-methylphenyl)-2-[(4-methylphenyl)carbonylamin o]prop-2-enamide
CID 16196261
4-tert-Butyl-N-(3-imidazol-1-yl-propyl)-benzamide
CID 17065271

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate (CID 134132963) is methyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate is COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of methyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate?
The InChIKey is HUPMFKWQKDQLDA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-27-20(26)18(12-24-11-10-22-13-24)23-19(25)15-8-6-14(7-9-15)16-4-2-3-5-17(16)21/h2-11,13,18H,12H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate?
methyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate has a molecular weight of 367.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate is sourced from PubChem (CID 134132963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).