methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate

C14H15FN2O2S — CID 95278246

IUPACmethyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate
SMILESCOC(=O)[C@H](N)CSc1cc(C)nc2ccc(F)cc12
InChIInChI=1S/C14H15FN2O2S/c1-8-5-13(20-7-11(16)14(18)19-2)10-6-9(15)3-4-12(10)17-8/h3-6,11H,7,16H2,1-2H3/t11-/m1/s1
InChIKeyIOBQZQOOWMWOHJ-LLVKDONJSA-N
MW294.35 g/mol
LogP2.27
Rot. Bonds4

About methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate

methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate (PubChem CID 95278246) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate
PubChem CID95278246
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Namemethyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate
SMILESCOC(=O)[C@H](N)CSc1cc(C)nc2ccc(F)cc12
InChIInChI=1S/C14H15FN2O2S/c1-8-5-13(20-7-11(16)14(18)19-2)10-6-9(15)3-4-12(10)17-8/h3-6,11H,7,16H2,1-2H3/t11-/m1/s1
InChIKeyIOBQZQOOWMWOHJ-LLVKDONJSA-N
XLogP2.27
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate (CID 95278246) is methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate is COC(=O)[C@H](N)CSc1cc(C)nc2ccc(F)cc12.
What is the InChIKey of methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate?
The InChIKey is IOBQZQOOWMWOHJ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-8-5-13(20-7-11(16)14(18)19-2)10-6-9(15)3-4-12(10)17-8/h3-6,11H,7,16H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate?
methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate has a molecular weight of 294.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 95278246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).