4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid

C12H23NO4 — CID 107198553

IUPAC4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N(C)CCCCCO
InChIInChI=1S/C12H23NO4/c1-9(10(2)12(16)17)11(15)13(3)7-5-4-6-8-14/h9-10,14H,4-8H2,1-3H3,(H,16,17)
InChIKeyPKNOTQZSGNMNSJ-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.96
Rot. Bonds8

About 4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid

4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 107198553) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID107198553
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N(C)CCCCCO
InChIInChI=1S/C12H23NO4/c1-9(10(2)12(16)17)11(15)13(3)7-5-4-6-8-14/h9-10,14H,4-8H2,1-3H3,(H,16,17)
InChIKeyPKNOTQZSGNMNSJ-UHFFFAOYSA-N
XLogP0.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid (CID 107198553) is 4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)N(C)CCCCCO.
What is the InChIKey of 4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is PKNOTQZSGNMNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(10(2)12(16)17)11(15)13(3)7-5-4-6-8-14/h9-10,14H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 245.32 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxypentyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 107198553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).