methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate

C20H26N2O3 — CID 146167359

IUPACmethyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate
SMILESCOC(=O)CC[C@H](NC(C)=O)c1ccc2cc(C(C)(C)C)ccc2n1
InChIInChI=1S/C20H26N2O3/c1-13(23)21-17(10-11-19(24)25-5)18-8-6-14-12-15(20(2,3)4)7-9-16(14)22-18/h6-9,12,17H,10-11H2,1-5H3,(H,21,23)/t17-/m0/s1
InChIKeyPOAVSGCEUFZSLS-KRWDZBQOSA-N
MW342.44 g/mol
LogP3.66
Rot. Bonds5

About methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate

methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate (PubChem CID 146167359) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate
PubChem CID146167359
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namemethyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate
SMILESCOC(=O)CC[C@H](NC(C)=O)c1ccc2cc(C(C)(C)C)ccc2n1
InChIInChI=1S/C20H26N2O3/c1-13(23)21-17(10-11-19(24)25-5)18-8-6-14-12-15(20(2,3)4)7-9-16(14)22-18/h6-9,12,17H,10-11H2,1-5H3,(H,21,23)/t17-/m0/s1
InChIKeyPOAVSGCEUFZSLS-KRWDZBQOSA-N
XLogP3.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate?
The IUPAC name of methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate (CID 146167359) is methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate.
What is the SMILES notation for methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate?
The canonical SMILES for methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate is COC(=O)CC[C@H](NC(C)=O)c1ccc2cc(C(C)(C)C)ccc2n1.
What is the InChIKey of methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate?
The InChIKey is POAVSGCEUFZSLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13(23)21-17(10-11-19(24)25-5)18-8-6-14-12-15(20(2,3)4)7-9-16(14)22-18/h6-9,12,17H,10-11H2,1-5H3,(H,21,23)/t17-/m0/s1.
What are the key properties of methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate?
methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate has a molecular weight of 342.44 g/mol, XLogP of 3.66, 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-(6-tert-butylquinolin-2-yl)butanoate is sourced from PubChem (CID 146167359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).