2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid

C11H24N2O3 — CID 115002811

IUPAC2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NCCCCN(C)C)C(=O)O
InChIInChI=1S/C11H24N2O3/c1-11(9-16-4,10(14)15)12-7-5-6-8-13(2)3/h12H,5-9H2,1-4H3,(H,14,15)
InChIKeyYAROLWSYHQGIDW-UHFFFAOYSA-N
MW232.32 g/mol
LogP0.41
Rot. Bonds9

About 2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid

2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid (PubChem CID 115002811) has the molecular formula C11H24N2O3 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid
PubChem CID115002811
Molecular FormulaC11H24N2O3
Molecular Weight232.32 g/mol
Exact Mass232.18
IUPAC Name2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NCCCCN(C)C)C(=O)O
InChIInChI=1S/C11H24N2O3/c1-11(9-16-4,10(14)15)12-7-5-6-8-13(2)3/h12H,5-9H2,1-4H3,(H,14,15)
InChIKeyYAROLWSYHQGIDW-UHFFFAOYSA-N
XLogP0.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert.butyl-l-threonine methyl ester
CID 129667996
3-Methoxy-2-methyl-2-(methylamino)propanoic acid
CID 61936347
2-Methyl-2-(propylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 61936547
3-(2,2-Difluoroethoxy)-2-methyl-2-(propylamino)propanoic acid
CID 82006473
2-Methyl-2-(propylamino)-3-(4,4,4-trifluorobutoxy)propanoic acid
CID 82793172
2-Methyl-2-(propylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid
CID 82957790
2-(Ethylamino)-2-methyl-3-(3,3,3-trifluoropropoxy)propanoic acid
CID 82958893
Tert-butyl 2-(tert-butylamino)-3-hydroxypropanoate
CID 17901889
Methyl 3-hydroxy-2-(2-methylpropylamino)propanoate
CID 18423903
Methyl 2-(butylamino)-3-hydroxypropanoate
CID 18962930
2-[2-(2-Aminoethylamino)ethylamino]-3-methoxypropanoic acid
CID 19800405
3-Methoxy-2-(3-methoxypropylamino)propanoic acid
CID 21873280

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid (CID 115002811) is 2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid is COCC(C)(NCCCCN(C)C)C(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid?
The InChIKey is YAROLWSYHQGIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O3/c1-11(9-16-4,10(14)15)12-7-5-6-8-13(2)3/h12H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid?
2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid has a molecular weight of 232.32 g/mol, XLogP of 0.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 115002811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).