2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid

C15H17NO3 — CID 63973005

IUPAC2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(O)c1ccc2ncccc2c1
InChIInChI=1S/C15H17NO3/c1-9(2)13(15(18)19)14(17)11-5-6-12-10(8-11)4-3-7-16-12/h3-9,13-14,17H,1-2H3,(H,18,19)
InChIKeyBPXZPPRGSBWGSS-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.62
Rot. Bonds4

About 2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid

2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid (PubChem CID 63973005) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid
PubChem CID63973005
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(O)c1ccc2ncccc2c1
InChIInChI=1S/C15H17NO3/c1-9(2)13(15(18)19)14(17)11-5-6-12-10(8-11)4-3-7-16-12/h3-9,13-14,17H,1-2H3,(H,18,19)
InChIKeyBPXZPPRGSBWGSS-UHFFFAOYSA-N
XLogP2.62
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-quinolin-6-ylbutanoic acid
CID 81224451
2-[hydroxy-(2-methylquinolin-6-yl)methyl]-3-methylbutanoic acid
CID 105379523
methyl 3-hydroxy-2-methyl-3-quinolin-6-ylpropanoate
CID 63971839
4-hydroxy-2-methyl-4-quinolin-6-ylbutanoic acid
CID 63969311
methyl 2,3-dihydroxy-3-quinolin-6-ylpropanoate
CID 171864271
1-quinolin-6-ylbutane-1,2-diol
CID 103454747
6-(3-quinolin-6-ylbutan-2-yl)quinoline
CID 20658775
2-propyl-1-quinolin-6-ylpentan-1-ol
CID 115826786
6-propan-2-ylquinoline;sulfur dioxide
CID 162251791
N-[(1S,2R)-1,3-dihydroxy-1-quinolin-6-ylpropan-2-yl]acetamide
CID 125463975
ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
CID 171897595
6-(1-nitrosoethyl)quinoline
CID 54028651

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid (CID 63973005) is 2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(O)c1ccc2ncccc2c1.
What is the InChIKey of 2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid?
The InChIKey is BPXZPPRGSBWGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-9(2)13(15(18)19)14(17)11-5-6-12-10(8-11)4-3-7-16-12/h3-9,13-14,17H,1-2H3,(H,18,19).
What are the key properties of 2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid?
2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid has a molecular weight of 259.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 63973005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).