(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid

C25H36FN5O3 — CID 139463530

About (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid

(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid (PubChem CID 139463530) has the molecular formula C25H36FN5O3 and a molecular weight of 473.59 g/mol. Its IUPAC name is (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid
• PubChem CID: 139463530
• Molecular Formula: C25H36FN5O3
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.28
• IUPAC Name: (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid
• SMILES: COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cccnc1)C(=O)O
• InChI: InChI=1S/C25H36FN5O3/c1-34-18-20(26)17-31(15-11-23(25(32)33)29-22-8-5-12-27-16-22)14-3-2-7-21-10-9-19-6-4-13-28-24(19)30-21/h5,8-10,12,16,20,23,29H,2-4,6-7,11,13-15,17-18H2,1H3,(H,28,30)(H,32,33)/t20-,23-/m0/s1
• InChIKey: CZKAGKFMOKWYCV-REWPJTCUSA-N
• XLogP: 3.40
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid?

The IUPAC name of (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid (CID 139463530) is (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid.

What is the SMILES notation for (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid?

The canonical SMILES for (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid is COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cccnc1)C(=O)O.

What is the InChIKey of (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid?

The InChIKey is CZKAGKFMOKWYCV-REWPJTCUSA-N. The full InChI is InChI=1S/C25H36FN5O3/c1-34-18-20(26)17-31(15-11-23(25(32)33)29-22-8-5-12-27-16-22)14-3-2-7-21-10-9-19-6-4-13-28-24(19)30-21/h5,8-10,12,16,20,23,29H,2-4,6-7,11,13-15,17-18H2,1H3,(H,28,30)(H,32,33)/t20-,23-/m0/s1.

What are the key properties of (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid?

(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid has a molecular weight of 473.59 g/mol, XLogP of 3.40, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-3-ylamino)butanoic acid is sourced from PubChem (CID 139463530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).