3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid

C13H27NO2 — CID 79406985

IUPAC3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid
SMILESCC(C)CN(CC(C)C)C(C)C(C)C(=O)O
InChIInChI=1S/C13H27NO2/c1-9(2)7-14(8-10(3)4)12(6)11(5)13(15)16/h9-12H,7-8H2,1-6H3,(H,15,16)
InChIKeyMXDKJPYPRBMIQE-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.71
Rot. Bonds7

About 3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid

3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid (PubChem CID 79406985) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid
PubChem CID79406985
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid
SMILESCC(C)CN(CC(C)C)C(C)C(C)C(=O)O
InChIInChI=1S/C13H27NO2/c1-9(2)7-14(8-10(3)4)12(6)11(5)13(15)16/h9-12H,7-8H2,1-6H3,(H,15,16)
InChIKeyMXDKJPYPRBMIQE-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid?
The IUPAC name of 3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid (CID 79406985) is 3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid is CC(C)CN(CC(C)C)C(C)C(C)C(=O)O.
What is the InChIKey of 3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid?
The InChIKey is MXDKJPYPRBMIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-9(2)7-14(8-10(3)4)12(6)11(5)13(15)16/h9-12H,7-8H2,1-6H3,(H,15,16).
What are the key properties of 3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid?
3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid has a molecular weight of 229.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methylpropyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79406985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).