(2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C25H29ClFN3O4 — CID 160527634

About (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 160527634) has the molecular formula C25H29ClFN3O4 and a molecular weight of 489.98 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 160527634
• Molecular Formula: C25H29ClFN3O4
• Molecular Weight: 489.98 g/mol
• Exact Mass: 489.18
• IUPAC Name: (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)c1c(F)cncc1Cl
• InChI: InChI=1S/C25H29ClFN3O4/c26-19-13-28-14-20(27)23(19)24(31)30-22(25(32)33)9-10-34-18-11-15(12-18)5-7-17-8-6-16-3-1-2-4-21(16)29-17/h6,8,13-15,18,22H,1-5,7,9-12H2,(H,30,31)(H,32,33)/t15?,18?,22-/m0/s1
• InChIKey: QVCQZJDEXKQQGU-URWDPPFZSA-N
• XLogP: 4.15
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.98
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The IUPAC name of (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 160527634) is (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

What is the SMILES notation for (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)c1c(F)cncc1Cl.

What is the InChIKey of (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The InChIKey is QVCQZJDEXKQQGU-URWDPPFZSA-N. The full InChI is InChI=1S/C25H29ClFN3O4/c26-19-13-28-14-20(27)23(19)24(31)30-22(25(32)33)9-10-34-18-11-15(12-18)5-7-17-8-6-16-3-1-2-4-21(16)29-17/h6,8,13-15,18,22H,1-5,7,9-12H2,(H,30,31)(H,32,33)/t15?,18?,22-/m0/s1.

What are the key properties of (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

(2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 489.98 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 160527634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).