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

C16H17ClN2O3 — CID 154715389

IUPACmethyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate
SMILESCOC(=O)CC[C@H](NC(C)=O)c1cc(Cl)c2ccccc2n1
InChIInChI=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
InChIKeyDOPCNPYCSHYGNO-AWEZNQCLSA-N
MW320.78 g/mol
LogP3.02
Rot. Bonds5

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 Namemethyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate
PubChem CID154715389
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Namemethyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate
SMILESCOC(=O)CC[C@H](NC(C)=O)c1cc(Cl)c2ccccc2n1
InChIInChI=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
InChIKeyDOPCNPYCSHYGNO-AWEZNQCLSA-N
XLogP3.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).