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

C28H36N2O4 — CID 161011469

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

(2S)-2-[[(2S)-2-phenylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 161011469) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-phenylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-phenylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 161011469
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: (2S)-2-[[(2S)-2-phenylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: C[C@H](C(=O)N[C@@H](CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C28H36N2O4/c1-19(21-7-3-2-4-8-21)27(31)30-26(28(32)33)15-16-34-24-17-20(18-24)11-13-23-14-12-22-9-5-6-10-25(22)29-23/h2-4,7-8,12,14,19-20,24,26H,5-6,9-11,13,15-18H2,1H3,(H,30,31)(H,32,33)/t19-,20?,24?,26-/m0/s1
• InChIKey: TXEDVXWSLVMZRV-YJAGZYANSA-N
• XLogP: 4.45
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-phenylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 161011469) is (2S)-2-[[(2S)-2-phenylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-phenylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is C[C@H](C(=O)N[C@@H](CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)c1ccccc1.

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

The InChIKey is TXEDVXWSLVMZRV-YJAGZYANSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-19(21-7-3-2-4-8-21)27(31)30-26(28(32)33)15-16-34-24-17-20(18-24)11-13-23-14-12-22-9-5-6-10-25(22)29-23/h2-4,7-8,12,14,19-20,24,26H,5-6,9-11,13,15-18H2,1H3,(H,30,31)(H,32,33)/t19-,20?,24?,26-/m0/s1.

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

(2S)-2-[[(2S)-2-phenylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 464.61 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-phenylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 161011469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).