(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid

C24H24FN3O4 — CID 134500171

IUPAC(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CC(CCCc3ccc4cccnc4n3)C2=O)cc1F
InChIInChI=1S/C24H24FN3O4/c1-32-21-10-8-16(12-19(21)25)20(13-22(29)30)28-14-17(24(28)31)4-2-6-18-9-7-15-5-3-11-26-23(15)27-18/h3,5,7-12,17,20H,2,4,6,13-14H2,1H3,(H,29,30)/t17?,20-/m0/s1
InChIKeyGCPVNWZSGITFIL-OZBJMMHXSA-N
MW437.47 g/mol
LogP3.77
Rot. Bonds9

About (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid (PubChem CID 134500171) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid
PubChem CID134500171
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CC(CCCc3ccc4cccnc4n3)C2=O)cc1F
InChIInChI=1S/C24H24FN3O4/c1-32-21-10-8-16(12-19(21)25)20(13-22(29)30)28-14-17(24(28)31)4-2-6-18-9-7-15-5-3-11-26-23(15)27-18/h3,5,7-12,17,20H,2,4,6,13-14H2,1H3,(H,29,30)/t17?,20-/m0/s1
InChIKeyGCPVNWZSGITFIL-OZBJMMHXSA-N
XLogP3.77
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid (CID 134500171) is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)N2CC(CCCc3ccc4cccnc4n3)C2=O)cc1F.
What is the InChIKey of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid?
The InChIKey is GCPVNWZSGITFIL-OZBJMMHXSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-32-21-10-8-16(12-19(21)25)20(13-22(29)30)28-14-17(24(28)31)4-2-6-18-9-7-15-5-3-11-26-23(15)27-18/h3,5,7-12,17,20H,2,4,6,13-14H2,1H3,(H,29,30)/t17?,20-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid?
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid has a molecular weight of 437.47 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoic acid is sourced from PubChem (CID 134500171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).