4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid

C21H21ClFNO5 — CID 157195615

IUPAC4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(F)[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C21H21ClFNO5/c1-29-21(28)20(23)17(24-18(25)9-10-19(26)27)11-13-5-7-14(8-6-13)15-3-2-4-16(22)12-15/h2-8,12,17,20H,9-11H2,1H3,(H,24,25)(H,26,27)/t17-,20?/m1/s1
InChIKeyAQFGDNFERMPVSY-DIAVIDTQSA-N
MW421.85 g/mol
LogP3.41
Rot. Bonds9

About 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid

4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 157195615) has the molecular formula C21H21ClFNO5 and a molecular weight of 421.85 g/mol. Its IUPAC name is 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID157195615
Molecular FormulaC21H21ClFNO5
Molecular Weight421.85 g/mol
Exact Mass421.11
IUPAC Name4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(F)[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C21H21ClFNO5/c1-29-21(28)20(23)17(24-18(25)9-10-19(26)27)11-13-5-7-14(8-6-13)15-3-2-4-16(22)12-15/h2-8,12,17,20H,9-11H2,1H3,(H,24,25)(H,26,27)/t17-,20?/m1/s1
InChIKeyAQFGDNFERMPVSY-DIAVIDTQSA-N
XLogP3.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
4-[[(2S,4S)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid;ethyl (4S)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoate;hydrochloride
CID 159906622
3-(3-carboxypropanoylamino)-4-[4-(3-chlorophenyl)phenyl]-2-(morpholin-4-ylmethyl)butanoic acid
CID 90369215
methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607730
chloromethane;methyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate;methyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate
CID 159151888
(2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoic acid
CID 141436142
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158767024
4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoic acid
CID 58280522
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607840

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 157195615) is 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid is COC(=O)C(F)[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is AQFGDNFERMPVSY-DIAVIDTQSA-N. The full InChI is InChI=1S/C21H21ClFNO5/c1-29-21(28)20(23)17(24-18(25)9-10-19(26)27)11-13-5-7-14(8-6-13)15-3-2-4-16(22)12-15/h2-8,12,17,20H,9-11H2,1H3,(H,24,25)(H,26,27)/t17-,20?/m1/s1.
What are the key properties of 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 421.85 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 157195615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).