(3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid

C25H28FN3O3S — CID 134498847

IUPAC(3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)c2nc(CCCCc3ccc4c(n3)NCCC4)cs2)cc1F
InChIInChI=1S/C25H28FN3O3S/c1-32-22-11-9-17(13-21(22)26)20(14-23(30)31)25-29-19(15-33-25)7-3-2-6-18-10-8-16-5-4-12-27-24(16)28-18/h8-11,13,15,20H,2-7,12,14H2,1H3,(H,27,28)(H,30,31)/t20-/m1/s1
InChIKeyYXDUBNYLAAIZFB-HXUWFJFHSA-N
MW469.58 g/mol
LogP5.22
Rot. Bonds10

About (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid

(3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid (PubChem CID 134498847) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
PubChem CID134498847
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC Name(3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)c2nc(CCCCc3ccc4c(n3)NCCC4)cs2)cc1F
InChIInChI=1S/C25H28FN3O3S/c1-32-22-11-9-17(13-21(22)26)20(14-23(30)31)25-29-19(15-33-25)7-3-2-6-18-10-8-16-5-4-12-27-24(16)28-18/h8-11,13,15,20H,2-7,12,14H2,1H3,(H,27,28)(H,30,31)/t20-/m1/s1
InChIKeyYXDUBNYLAAIZFB-HXUWFJFHSA-N
XLogP5.22
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid (CID 134498847) is (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid is COc1ccc([C@@H](CC(=O)O)c2nc(CCCCc3ccc4c(n3)NCCC4)cs2)cc1F.
What is the InChIKey of (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is YXDUBNYLAAIZFB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-32-22-11-9-17(13-21(22)26)20(14-23(30)31)25-29-19(15-33-25)7-3-2-6-18-10-8-16-5-4-12-27-24(16)28-18/h8-11,13,15,20H,2-7,12,14H2,1H3,(H,27,28)(H,30,31)/t20-/m1/s1.
What are the key properties of (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid?
(3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 469.58 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 134498847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).