2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid

C13H23NO4 — CID 43529696

IUPAC2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCC1CCCO1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-9(2)13(3,12(16)17)7-11(15)14-8-10-5-4-6-18-10/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyPIRIHBJIAMNETG-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.42
Rot. Bonds6

About 2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid

2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid (PubChem CID 43529696) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid
PubChem CID43529696
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCC1CCCO1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-9(2)13(3,12(16)17)7-11(15)14-8-10-5-4-6-18-10/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyPIRIHBJIAMNETG-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid (CID 43529696) is 2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCC1CCCO1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid?
The InChIKey is PIRIHBJIAMNETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(2)13(3,12(16)17)7-11(15)14-8-10-5-4-6-18-10/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid?
2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-4-(oxolan-2-ylmethylamino)-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43529696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).