(2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate

C18H17FNO3- — CID 6919422

IUPAC(2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate
SMILESC[C@@H](c1ccccc1)[C@H](CC(=O)Nc1ccc(F)cc1)C(=O)[O-]
InChIInChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)16(18(22)23)11-17(21)20-15-9-7-14(19)8-10-15/h2-10,12,16H,11H2,1H3,(H,20,21)(H,22,23)/p-1/t12-,16-/m0/s1
InChIKeyUAJHBFHNGNEZJR-LRDDRELGSA-M
MW314.34 g/mol
LogP2.32
Rot. Bonds6

About (2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate

(2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate (PubChem CID 6919422) has the molecular formula C18H17FNO3- and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate.

Molecular Properties

Compound Name(2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate
PubChem CID6919422
Molecular FormulaC18H17FNO3-
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate
SMILESC[C@@H](c1ccccc1)[C@H](CC(=O)Nc1ccc(F)cc1)C(=O)[O-]
InChIInChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)16(18(22)23)11-17(21)20-15-9-7-14(19)8-10-15/h2-10,12,16H,11H2,1H3,(H,20,21)(H,22,23)/p-1/t12-,16-/m0/s1
InChIKeyUAJHBFHNGNEZJR-LRDDRELGSA-M
XLogP2.32
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(4-fluoroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoate
CID 6919421
(2R)-4-anilino-4-oxo-2-[(1R)-1-phenylethyl]butanoate
CID 6944580
(3S)-N-(4-fluorophenyl)-3-phenylbutanamide
CID 1122411
(2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 93036339
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1125985
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
N-(4-fluorophenyl)-2-[methyl-[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]acetamide
CID 9348198
(3R)-N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 7432118
N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 2832938
(2S)-4-anilino-2-azaniumyl-4-oxobutanoate
CID 7060602
N-(4-fluorophenyl)-2-[methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 9253364

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate?
The IUPAC name of (2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate (CID 6919422) is (2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate.
What is the SMILES notation for (2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate?
The canonical SMILES for (2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate is C[C@@H](c1ccccc1)[C@H](CC(=O)Nc1ccc(F)cc1)C(=O)[O-].
What is the InChIKey of (2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate?
The InChIKey is UAJHBFHNGNEZJR-LRDDRELGSA-M. The full InChI is InChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)16(18(22)23)11-17(21)20-15-9-7-14(19)8-10-15/h2-10,12,16H,11H2,1H3,(H,20,21)(H,22,23)/p-1/t12-,16-/m0/s1.
What are the key properties of (2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate?
(2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate has a molecular weight of 314.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate is sourced from PubChem (CID 6919422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).