2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid

C16H26N2O4 — CID 94958943

IUPAC2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid
SMILESCCCCCCn1c(C)cc(=O)c(O)c1CN(C)CC(=O)O
InChIInChI=1S/C16H26N2O4/c1-4-5-6-7-8-18-12(2)9-14(19)16(22)13(18)10-17(3)11-15(20)21/h9,22H,4-8,10-11H2,1-3H3,(H,20,21)
InChIKeyUBUIEQZPMBFPMR-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.96
Rot. Bonds9

About 2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid

2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid (PubChem CID 94958943) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid
PubChem CID94958943
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid
SMILESCCCCCCn1c(C)cc(=O)c(O)c1CN(C)CC(=O)O
InChIInChI=1S/C16H26N2O4/c1-4-5-6-7-8-18-12(2)9-14(19)16(22)13(18)10-17(3)11-15(20)21/h9,22H,4-8,10-11H2,1-3H3,(H,20,21)
InChIKeyUBUIEQZPMBFPMR-UHFFFAOYSA-N
XLogP1.96
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid (CID 94958943) is 2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid is CCCCCCn1c(C)cc(=O)c(O)c1CN(C)CC(=O)O.
What is the InChIKey of 2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid?
The InChIKey is UBUIEQZPMBFPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-4-5-6-7-8-18-12(2)9-14(19)16(22)13(18)10-17(3)11-15(20)21/h9,22H,4-8,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid?
2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid has a molecular weight of 310.39 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hexyl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]acetic acid is sourced from PubChem (CID 94958943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).