3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid

C20H20F2N2O3 — CID 67555992

IUPAC3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid
SMILESNC(C(=O)N1CC[C@H](F)C1)C(C(=O)O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20F2N2O3/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(20(26)27)18(23)19(25)24-10-9-16(22)11-24/h1-8,16-18H,9-11,23H2,(H,26,27)/t16-,17?,18?/m0/s1
InChIKeyDTKVWZHRUMDYLF-AOCRQIFASA-N
MW374.39 g/mol
LogP2.56
Rot. Bonds5

About 3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid

3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 67555992) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID67555992
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid
SMILESNC(C(=O)N1CC[C@H](F)C1)C(C(=O)O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20F2N2O3/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(20(26)27)18(23)19(25)24-10-9-16(22)11-24/h1-8,16-18H,9-11,23H2,(H,26,27)/t16-,17?,18?/m0/s1
InChIKeyDTKVWZHRUMDYLF-AOCRQIFASA-N
XLogP2.56
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
(2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide
CID 10023086
5-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-(4-fluorophenyl)pyridin-2-one
CID 23645425
(3S)-2-amino-3-(3,5-difluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 67554893
(2S,3S)-2-amino-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 23645600
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one
CID 10382757
5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
CID 67553024
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide
CID 11720810
2-amino-2-[4-(4-fluorophenyl)phenyl]acetic acid
CID 77129028
5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
CID 21071731
2-amino-3-(4-fluorophenyl)-3-hydroxy-1-(4-methylpiperidin-1-yl)propan-1-one
CID 67501926
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium
CID 91895835

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid (CID 67555992) is 3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid is NC(C(=O)N1CC[C@H](F)C1)C(C(=O)O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is DTKVWZHRUMDYLF-AOCRQIFASA-N. The full InChI is InChI=1S/C20H20F2N2O3/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(20(26)27)18(23)19(25)24-10-9-16(22)11-24/h1-8,16-18H,9-11,23H2,(H,26,27)/t16-,17?,18?/m0/s1.
What are the key properties of 3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid?
3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 374.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 67555992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).