methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate

C17H15F2NO3 — CID 38031742

IUPACmethyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2NO3/c1-23-17(22)15(9-11-5-3-2-4-6-11)20-16(21)12-7-8-13(18)14(19)10-12/h2-8,10,15H,9H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyIERLOSGYMKLBJJ-HNNXBMFYSA-N
MW319.31 g/mol
LogP2.48
Rot. Bonds5

About methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 38031742) has the molecular formula C17H15F2NO3 and a molecular weight of 319.31 g/mol. Its IUPAC name is methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
PubChem CID38031742
Molecular FormulaC17H15F2NO3
Molecular Weight319.31 g/mol
Exact Mass319.10
IUPAC Namemethyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2NO3/c1-23-17(22)15(9-11-5-3-2-4-6-11)20-16(21)12-7-8-13(18)14(19)10-12/h2-8,10,15H,9H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyIERLOSGYMKLBJJ-HNNXBMFYSA-N
XLogP2.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
CID 8010917
methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate
CID 8541759
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 4808824
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate
CID 46816147

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate (CID 38031742) is methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is IERLOSGYMKLBJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15F2NO3/c1-23-17(22)15(9-11-5-3-2-4-6-11)20-16(21)12-7-8-13(18)14(19)10-12/h2-8,10,15H,9H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 319.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 38031742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).