(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid

C25H24ClFN4O4 — CID 68975180

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid (PubChem CID 68975180) has the molecular formula C25H24ClFN4O4 and a molecular weight of 498.94 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
• PubChem CID: 68975180
• Molecular Formula: C25H24ClFN4O4
• Molecular Weight: 498.94 g/mol
• Exact Mass: 498.15
• IUPAC Name: (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1c(F)cccc1Cl
• InChI: InChI=1S/C25H24ClFN4O4/c26-19-4-1-5-20(27)22(19)24(32)31-21(25(33)34)13-17-8-9-18(14-29-17)35-12-10-16-7-6-15-3-2-11-28-23(15)30-16/h1,4-9,14,21H,2-3,10-13H2,(H,28,30)(H,31,32)(H,33,34)/t21-/m0/s1
• InChIKey: MEOCDOWKDILEKF-NRFANRHFSA-N
• XLogP: 3.67
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.94
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid (CID 68975180) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1c(F)cccc1Cl.

What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?

The InChIKey is MEOCDOWKDILEKF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24ClFN4O4/c26-19-4-1-5-20(27)22(19)24(32)31-21(25(33)34)13-17-8-9-18(14-29-17)35-12-10-16-7-6-15-3-2-11-28-23(15)30-16/h1,4-9,14,21H,2-3,10-13H2,(H,28,30)(H,31,32)(H,33,34)/t21-/m0/s1.

What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid has a molecular weight of 498.94 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 68975180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).