methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate

C12H11F4NO3 — CID 171341672

IUPACmethyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C12H11F4NO3/c1-6(11(19)20-2)17-10(18)7-3-4-8(9(13)5-7)12(14,15)16/h3-6H,1-2H3,(H,17,18)/t6-/m0/s1
InChIKeyDZYMKKDZOFLMLD-LURJTMIESA-N
MW293.22 g/mol
LogP2.14
Rot. Bonds3

About methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate

methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 171341672) has the molecular formula C12H11F4NO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID171341672
Molecular FormulaC12H11F4NO3
Molecular Weight293.22 g/mol
Exact Mass293.07
IUPAC Namemethyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C12H11F4NO3/c1-6(11(19)20-2)17-10(18)7-3-4-8(9(13)5-7)12(14,15)16/h3-6H,1-2H3,(H,17,18)/t6-/m0/s1
InChIKeyDZYMKKDZOFLMLD-LURJTMIESA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Hippuric Acid
CID 464
N-benzoylglycinate
CID 4402710
Methyl hippurate
CID 14566
Ethyl Hippurate
CID 226558
(2S)-3-methyl-2-(phenylformamido)butanoic acid
CID 730290
Glycine, N-(2-fluorobenzoyl)-, methyl ester
CID 531413
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
Hippuric acid, monosodium salt
CID 516953
N-benzoyl-D-alanine
CID 91514
p-Methylhippuric Acid
CID 97479
l-Alanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531396
N-benzoyl-phenylalanine methyl ester
CID 569674

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate (CID 171341672) is methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is DZYMKKDZOFLMLD-LURJTMIESA-N. The full InChI is InChI=1S/C12H11F4NO3/c1-6(11(19)20-2)17-10(18)7-3-4-8(9(13)5-7)12(14,15)16/h3-6H,1-2H3,(H,17,18)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate?
methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 293.22 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 171341672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).