2,2,4-trimethyl-3-(methylamino)pentanoic acid

C9H19NO2 — CID 116953180

IUPAC2,2,4-trimethyl-3-(methylamino)pentanoic acid
SMILESCNC(C(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C9H19NO2/c1-6(2)7(10-5)9(3,4)8(11)12/h6-7,10H,1-5H3,(H,11,12)
InChIKeyKAZKZTGUWRVHMZ-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.34
Rot. Bonds4

About 2,2,4-trimethyl-3-(methylamino)pentanoic acid

2,2,4-trimethyl-3-(methylamino)pentanoic acid (PubChem CID 116953180) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 2,2,4-trimethyl-3-(methylamino)pentanoic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-3-(methylamino)pentanoic acid
PubChem CID116953180
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name2,2,4-trimethyl-3-(methylamino)pentanoic acid
SMILESCNC(C(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C9H19NO2/c1-6(2)7(10-5)9(3,4)8(11)12/h6-7,10H,1-5H3,(H,11,12)
InChIKeyKAZKZTGUWRVHMZ-UHFFFAOYSA-N
XLogP1.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-3-(methylamino)-2-propan-2-ylpentanoic acid
CID 116959763
2,2-dimethyl-3-sulfanylbutanoic acid
CID 87558354
(3R)-3-amino-2,2,4,4-tetramethylpentanoic acid
CID 50999000
2,2,3-trimethyl-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 58462322
4-amino-2,2,3-trimethyl-4-oxobutanoic acid
CID 91540382
3,3-dimethyl-2-(methylamino)butanoic acid;ethane
CID 143824756
3-(dimethylamino)-2,2-dimethylbutanoic acid
CID 115012461
2-methyl-2-(3-methylbutan-2-ylamino)propanoic acid
CID 82238205
3,4-dimethyl-2-(methylamino)pentanoic acid
CID 15385160
3-methyl-2-(methylamino)butanoic acid
CID 4378
(2S)-3-methyl-2-(methylamino)butanoic acid
CID 161459292
N,2,4-trimethyl-2-phenylpentan-3-amine
CID 21032330

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-3-(methylamino)pentanoic acid?
The IUPAC name of 2,2,4-trimethyl-3-(methylamino)pentanoic acid (CID 116953180) is 2,2,4-trimethyl-3-(methylamino)pentanoic acid.
What is the SMILES notation for 2,2,4-trimethyl-3-(methylamino)pentanoic acid?
The canonical SMILES for 2,2,4-trimethyl-3-(methylamino)pentanoic acid is CNC(C(C)C)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,4-trimethyl-3-(methylamino)pentanoic acid?
The InChIKey is KAZKZTGUWRVHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-6(2)7(10-5)9(3,4)8(11)12/h6-7,10H,1-5H3,(H,11,12).
What are the key properties of 2,2,4-trimethyl-3-(methylamino)pentanoic acid?
2,2,4-trimethyl-3-(methylamino)pentanoic acid has a molecular weight of 173.26 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-3-(methylamino)pentanoic acid is sourced from PubChem (CID 116953180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).