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

C17H21NO2 — CID 83136004

IUPAC3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
SMILESCc1cc(CC(C(=O)O)C(C)(C)C)c2ccccc2n1
InChIInChI=1S/C17H21NO2/c1-11-9-12(10-14(16(19)20)17(2,3)4)13-7-5-6-8-15(13)18-11/h5-9,14H,10H2,1-4H3,(H,19,20)
InChIKeyGRCPDMPJSSXFSI-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.83
Rot. Bonds3

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

3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid (PubChem CID 83136004) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
PubChem CID83136004
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
SMILESCc1cc(CC(C(=O)O)C(C)(C)C)c2ccccc2n1
InChIInChI=1S/C17H21NO2/c1-11-9-12(10-14(16(19)20)17(2,3)4)13-7-5-6-8-15(13)18-11/h5-9,14H,10H2,1-4H3,(H,19,20)
InChIKeyGRCPDMPJSSXFSI-UHFFFAOYSA-N
XLogP3.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 79426193
3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid
CID 79235361
4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline
CID 63530701
2-(2-methylquinolin-4-yl)acetic acid
CID 79019861
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-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 79425482
4-(2-bromobutyl)-2-methylquinoline
CID 63203840
2-methyl-2-[(2-methylquinolin-4-yl)methyl]pentanoic acid
CID 79425470
2-[tert-butyl-[(2-methylquinolin-4-yl)methyl]amino]acetic acid
CID 79262765
2-methyl-2-[(2-methylquinolin-4-yl)methylamino]propanamide
CID 79234871
2-[carboxymethyl-[(2-methylquinolin-4-yl)methyl]amino]acetic acid
CID 79234105

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid (CID 83136004) is 3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid is Cc1cc(CC(C(=O)O)C(C)(C)C)c2ccccc2n1.
What is the InChIKey of 3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid?
The InChIKey is GRCPDMPJSSXFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-9-12(10-14(16(19)20)17(2,3)4)13-7-5-6-8-15(13)18-11/h5-9,14H,10H2,1-4H3,(H,19,20).
What are the key properties of 3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid?
3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid is sourced from PubChem (CID 83136004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).