(2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid

C28H27F4N3O4 — CID 134394377

About (2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid

(2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (PubChem CID 134394377) has the molecular formula C28H27F4N3O4 and a molecular weight of 545.53 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
• PubChem CID: 134394377
• Molecular Formula: C28H27F4N3O4
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.19
• IUPAC Name: (2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C28H27F4N3O4/c29-22-7-1-6-21(28(30,31)32)24(22)26(36)35-23(27(37)38)16-17-8-12-20(13-9-17)39-15-3-5-19-11-10-18-4-2-14-33-25(18)34-19/h1,6-13,23H,2-5,14-16H2,(H,33,34)(H,35,36)(H,37,38)/t23-/m0/s1
• InChIKey: HZWFFJSIGQGBDL-QHCPKHFHSA-N
• XLogP: 5.03
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (CID 134394377) is (2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(F)cccc1C(F)(F)F.

What is the InChIKey of (2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?

The InChIKey is HZWFFJSIGQGBDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27F4N3O4/c29-22-7-1-6-21(28(30,31)32)24(22)26(36)35-23(27(37)38)16-17-8-12-20(13-9-17)39-15-3-5-19-11-10-18-4-2-14-33-25(18)34-19/h1,6-13,23H,2-5,14-16H2,(H,33,34)(H,35,36)(H,37,38)/t23-/m0/s1.

What are the key properties of (2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?

(2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid has a molecular weight of 545.53 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 134394377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).