2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid

C14H21NO3S — CID 105353626

IUPAC2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCOc1c(C)cnc(CSC(C(=O)O)C(C)C)c1C
InChIInChI=1S/C14H21NO3S/c1-8(2)13(14(16)17)19-7-11-10(4)12(18-5)9(3)6-15-11/h6,8,13H,7H2,1-5H3,(H,16,17)
InChIKeyBHPLRSGJBDMHJG-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.05
Rot. Bonds6

About 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 105353626) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID105353626
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCOc1c(C)cnc(CSC(C(=O)O)C(C)C)c1C
InChIInChI=1S/C14H21NO3S/c1-8(2)13(14(16)17)19-7-11-10(4)12(18-5)9(3)6-15-11/h6,8,13H,7H2,1-5H3,(H,16,17)
InChIKeyBHPLRSGJBDMHJG-UHFFFAOYSA-N
XLogP3.05
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid (CID 105353626) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid is COc1c(C)cnc(CSC(C(=O)O)C(C)C)c1C.
What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is BHPLRSGJBDMHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-8(2)13(14(16)17)19-7-11-10(4)12(18-5)9(3)6-15-11/h6,8,13H,7H2,1-5H3,(H,16,17).
What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid?
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 283.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105353626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).