2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid

C12H23NO4 — CID 115144673

IUPAC2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid
SMILESCN(CCC(C)(C)C)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-12(2,3)5-6-13(4)8-9(11(16)17)7-10(14)15/h9H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyUCYWBSWQFBEHMS-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.53
Rot. Bonds7

About 2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid

2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid (PubChem CID 115144673) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid
PubChem CID115144673
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid
SMILESCN(CCC(C)(C)C)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-12(2,3)5-6-13(4)8-9(11(16)17)7-10(14)15/h9H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyUCYWBSWQFBEHMS-UHFFFAOYSA-N
XLogP1.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid?
The IUPAC name of 2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid (CID 115144673) is 2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid.
What is the SMILES notation for 2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid?
The canonical SMILES for 2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid is CN(CCC(C)(C)C)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid?
The InChIKey is UCYWBSWQFBEHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)5-6-13(4)8-9(11(16)17)7-10(14)15/h9H,5-8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid?
2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid has a molecular weight of 245.32 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid is sourced from PubChem (CID 115144673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).