(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid

C25H30FN3O4 — CID 139450718

IUPAC(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)C2CC(CCc3ccc4c(n3)NCCC4)C2)cc1F
InChIInChI=1S/C25H30FN3O4/c1-33-22-9-6-17(13-20(22)26)21(14-23(30)31)29-25(32)18-11-15(12-18)4-7-19-8-5-16-3-2-10-27-24(16)28-19/h5-6,8-9,13,15,18,21H,2-4,7,10-12,14H2,1H3,(H,27,28)(H,29,32)(H,30,31)/t15?,18?,21-/m0/s1
InChIKeyUAZVEJCLHICMNM-RVAKQSJFSA-N
MW455.53 g/mol
LogP3.88
Rot. Bonds9

About (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid (PubChem CID 139450718) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
PubChem CID139450718
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)C2CC(CCc3ccc4c(n3)NCCC4)C2)cc1F
InChIInChI=1S/C25H30FN3O4/c1-33-22-9-6-17(13-20(22)26)21(14-23(30)31)29-25(32)18-11-15(12-18)4-7-19-8-5-16-3-2-10-27-24(16)28-19/h5-6,8-9,13,15,18,21H,2-4,7,10-12,14H2,1H3,(H,27,28)(H,29,32)(H,30,31)/t15?,18?,21-/m0/s1
InChIKeyUAZVEJCLHICMNM-RVAKQSJFSA-N
XLogP3.88
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dichlorophenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450840
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500120
(3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 134514357
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid
CID 134501412
(3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
CID 134500412
3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid
CID 134500281
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid
CID 139433448
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 139450744
(3R)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
CID 134501512
3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]propanoic acid
CID 134499430
(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
CID 134500878
3-(4-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 118721325

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid (CID 139450718) is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)C2CC(CCc3ccc4c(n3)NCCC4)C2)cc1F.
What is the InChIKey of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid?
The InChIKey is UAZVEJCLHICMNM-RVAKQSJFSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-33-22-9-6-17(13-20(22)26)21(14-23(30)31)29-25(32)18-11-15(12-18)4-7-19-8-5-16-3-2-10-27-24(16)28-19/h5-6,8-9,13,15,18,21H,2-4,7,10-12,14H2,1H3,(H,27,28)(H,29,32)(H,30,31)/t15?,18?,21-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid?
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid has a molecular weight of 455.53 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 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-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 139450718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).