methyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate

C17H20N2O3 — CID 146167396

IUPACmethyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate
SMILESCOC(=O)CC[C@H](NC(C)=O)c1nc2ccccc2cc1C
InChIInChI=1S/C17H20N2O3/c1-11-10-13-6-4-5-7-14(13)19-17(11)15(18-12(2)20)8-9-16(21)22-3/h4-7,10,15H,8-9H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyIIMMRYLPHQXZBN-HNNXBMFYSA-N
MW300.36 g/mol
LogP2.67
Rot. Bonds5

About methyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate

methyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate (PubChem CID 146167396) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate
PubChem CID146167396
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate
SMILESCOC(=O)CC[C@H](NC(C)=O)c1nc2ccccc2cc1C
InChIInChI=1S/C17H20N2O3/c1-11-10-13-6-4-5-7-14(13)19-17(11)15(18-12(2)20)8-9-16(21)22-3/h4-7,10,15H,8-9H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyIIMMRYLPHQXZBN-HNNXBMFYSA-N
XLogP2.67
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate
CID 146167359
4-methyl-3-(3-methylquinolin-2-yl)pentan-2-one
CID 55175549
methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate
CID 154714960
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
N-[1-(3,5-dimethylphenyl)-2-quinolin-2-ylethyl]acetamide
CID 139579549
N-[(1R)-1-(4-methoxyphenyl)-2-quinolin-2-ylethyl]acetamide
CID 130474047
2-(difluoromethyl)-3-methylquinoline
CID 154021471
methyl 3-(quinolin-2-ylamino)propanoate
CID 60632060
dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate
CID 177437903
2-(3-methylquinolin-2-yl)pentan-3-ol
CID 63562501
methyl 2-[(3-methylquinolin-2-yl)amino]propanoate
CID 63229182
N-[(1S)-1-(6-methoxyquinolin-2-yl)-2-phenylethyl]acetamide
CID 138978300

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate?
The IUPAC name of methyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate (CID 146167396) is methyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate.
What is the SMILES notation for methyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate?
The canonical SMILES for methyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate is COC(=O)CC[C@H](NC(C)=O)c1nc2ccccc2cc1C.
What is the InChIKey of methyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate?
The InChIKey is IIMMRYLPHQXZBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-10-13-6-4-5-7-14(13)19-17(11)15(18-12(2)20)8-9-16(21)22-3/h4-7,10,15H,8-9H2,1-3H3,(H,18,20)/t15-/m0/s1.
What are the key properties of methyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate?
methyl (4S)-4-acetamido-4-(3-methylquinolin-2-yl)butanoate has a molecular weight of 300.36 g/mol, XLogP of 2.67, 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-(3-methylquinolin-2-yl)butanoate is sourced from PubChem (CID 146167396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).