Methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate

C₁₆H₁₇ClN₂O₃ — CID 154715389

About Methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate

Methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate (PubChem CID 154715389) has the molecular formula C₁₆H₁₇ClN₂O₃ and a molecular weight of 320.78 g/mol. Its IUPAC name is methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate.

Molecular Properties

• Compound Name: Methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate
• PubChem CID: 154715389
• Molecular Formula: C₁₆H₁₇ClN₂O₃
• Molecular Weight: 320.78 g/mol
• Exact Mass: 320.09
• IUPAC Name: methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate
• SMILES: COC(=O)CC[C@H](NC(C)=O)c1cc(Cl)c2ccccc2n1
• InChI: InChI=1S/C16H17ClN2O3/c1-10(20)18-14(7-8-16(21)22-2)15-9-12(17)11-5-3-4-6-13(11)19-15/h3-6,9,14H,7-8H2,1-2H3,(H,18,20)/t14-/m0/s1
• InChIKey: DOPCNPYCSHYGNO-AWEZNQCLSA-N
• XLogP: 3.02
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.78
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate?

The IUPAC name of Methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate (CID 154715389) is methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate.

What is the SMILES notation for Methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate?

The canonical SMILES for Methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate is COC(=O)CC[C@H](NC(C)=O)c1cc(Cl)c2ccccc2n1.

What is the InChIKey of Methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate?

The InChIKey is DOPCNPYCSHYGNO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-10(20)18-14(7-8-16(21)22-2)15-9-12(17)11-5-3-4-6-13(11)19-15/h3-6,9,14H,7-8H2,1-2H3,(H,18,20)/t14-/m0/s1.

What are the key properties of Methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate?

Methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate has a molecular weight of 320.78 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate is sourced from PubChem (CID 154715389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154715389 — identifiers, structure, computed properties (public domain)

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