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

C21H21ClFNO5 — CID 59607880

IUPAC4-[[(2R,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](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-YLJYHZDGSA-N
MW421.85 g/mol
LogP3.41
Rot. Bonds9

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

4-[[(2R,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607880) has the molecular formula C21H21ClFNO5 and a molecular weight of 421.85 g/mol. Its IUPAC name is 4-[[(2R,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607880
Molecular FormulaC21H21ClFNO5
Molecular Weight421.85 g/mol
Exact Mass421.11
IUPAC Name4-[[(2R,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](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-YLJYHZDGSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 59607880) is 4-[[(2R,3R)-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,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](F)[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(2R,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is AQFGDNFERMPVSY-YLJYHZDGSA-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,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R,3R)-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,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).