[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate

C25H22FNO4 — CID 7214921

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
SMILESC[C@H](OC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22FNO4/c1-17(24(29)19-12-14-21(26)15-13-19)31-23(28)16-22(18-8-4-2-5-9-18)27-25(30)20-10-6-3-7-11-20/h2-15,17,22H,16H2,1H3,(H,27,30)/t17-,22+/m0/s1
InChIKeyIYCHLGRFMWTMPJ-HTAPYJJXSA-N
MW419.45 g/mol
LogP4.50
Rot. Bonds8

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate (PubChem CID 7214921) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
PubChem CID7214921
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
SMILESC[C@H](OC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22FNO4/c1-17(24(29)19-12-14-21(26)15-13-19)31-23(28)16-22(18-8-4-2-5-9-18)27-25(30)20-10-6-3-7-11-20/h2-15,17,22H,16H2,1H3,(H,27,30)/t17-,22+/m0/s1
InChIKeyIYCHLGRFMWTMPJ-HTAPYJJXSA-N
XLogP4.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate
CID 39803836
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
4-fluoro-N-[(1S)-1-phenylpropyl]benzamide
CID 781115
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
CID 8734827
4-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184399
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 8939651
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
4-fluoro-N-(1-phenylbutyl)benzamide
CID 60657146
N-[3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 46647738
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-benzamidobutanoate
CID 46819650
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate
CID 8921301

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate (CID 7214921) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate is C[C@H](OC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate?
The InChIKey is IYCHLGRFMWTMPJ-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H22FNO4/c1-17(24(29)19-12-14-21(26)15-13-19)31-23(28)16-22(18-8-4-2-5-9-18)27-25(30)20-10-6-3-7-11-20/h2-15,17,22H,16H2,1H3,(H,27,30)/t17-,22+/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate has a molecular weight of 419.45 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 7214921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).