3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid

C16H19NO2 — CID 79426193

IUPAC3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
SMILESCc1cc(CC(C(=O)O)C(C)C)c2ccccc2n1
InChIInChI=1S/C16H19NO2/c1-10(2)14(16(18)19)9-12-8-11(3)17-15-7-5-4-6-13(12)15/h4-8,10,14H,9H2,1-3H3,(H,18,19)
InChIKeyNASQPWJPSMNYSG-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.44
Rot. Bonds4

About 3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid

3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid (PubChem CID 79426193) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
PubChem CID79426193
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
SMILESCc1cc(CC(C(=O)O)C(C)C)c2ccccc2n1
InChIInChI=1S/C16H19NO2/c1-10(2)14(16(18)19)9-12-8-11(3)17-15-7-5-4-6-13(12)15/h4-8,10,14H,9H2,1-3H3,(H,18,19)
InChIKeyNASQPWJPSMNYSG-UHFFFAOYSA-N
XLogP3.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 83136004
3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid
CID 79235361
3-methyl-1-(2-methylquinolin-4-yl)butan-2-ol
CID 63205399
3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid
CID 79235216
2-(2-methylquinolin-4-yl)acetic acid
CID 79019861
4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline
CID 63530701
2-[carboxymethyl-[(2-methylquinolin-4-yl)methyl]amino]acetic acid
CID 79234105
2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 79425482
2-(aminomethyl)-3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 106488509
4-(2-bromobutyl)-2-methylquinoline
CID 63203840
2-[tert-butyl-[(2-methylquinolin-4-yl)methyl]amino]acetic acid
CID 79262765
2-[ethyl-[(2-methylquinolin-4-yl)methyl]amino]-2-methylpropanoic acid
CID 79234102

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid (CID 79426193) is 3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid is Cc1cc(CC(C(=O)O)C(C)C)c2ccccc2n1.
What is the InChIKey of 3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid?
The InChIKey is NASQPWJPSMNYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10(2)14(16(18)19)9-12-8-11(3)17-15-7-5-4-6-13(12)15/h4-8,10,14H,9H2,1-3H3,(H,18,19).
What are the key properties of 3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid?
3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid is sourced from PubChem (CID 79426193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).