(2S)-2-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid

C29H30N4O4 — CID 158705425

About (2S)-2-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid

(2S)-2-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (PubChem CID 158705425) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2S)-2-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
• PubChem CID: 158705425
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: (2S)-2-(1H-isoindole-5-carbonylamino)-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)c1ccc2c(c1)C=NC2
• InChI: InChI=1S/C29H30N4O4/c34-28(21-7-8-22-17-30-18-23(22)16-21)33-26(29(35)36)15-19-5-11-25(12-6-19)37-14-2-4-24-10-9-20-3-1-13-31-27(20)32-24/h5-12,16,18,26H,1-4,13-15,17H2,(H,31,32)(H,33,34)(H,35,36)/t26-/m0/s1
• InChIKey: PIGHHGGMVXTVOJ-SANMLTNESA-N
• XLogP: 3.81
• TPSA: 112.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (CID 158705425) is (2S)-2-(1H-isoindole-5-carbonylamino)-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-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(1H-isoindole-5-carbonylamino)-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)c1ccc2c(c1)C=NC2.

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

The InChIKey is PIGHHGGMVXTVOJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N4O4/c34-28(21-7-8-22-17-30-18-23(22)16-21)33-26(29(35)36)15-19-5-11-25(12-6-19)37-14-2-4-24-10-9-20-3-1-13-31-27(20)32-24/h5-12,16,18,26H,1-4,13-15,17H2,(H,31,32)(H,33,34)(H,35,36)/t26-/m0/s1.

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

(2S)-2-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid has a molecular weight of 498.58 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 158705425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).