3,3-dimethylbutyl 5-amino-2-methylpentanoate

C12H25NO2 — CID 104686041

IUPAC3,3-dimethylbutyl 5-amino-2-methylpentanoate
SMILESCC(CCCN)C(=O)OCCC(C)(C)C
InChIInChI=1S/C12H25NO2/c1-10(6-5-8-13)11(14)15-9-7-12(2,3)4/h10H,5-9,13H2,1-4H3
InChIKeyCKQVABHMWSBKML-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.34
Rot. Bonds6

About 3,3-dimethylbutyl 5-amino-2-methylpentanoate

3,3-dimethylbutyl 5-amino-2-methylpentanoate (PubChem CID 104686041) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 3,3-dimethylbutyl 5-amino-2-methylpentanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 5-amino-2-methylpentanoate
PubChem CID104686041
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name3,3-dimethylbutyl 5-amino-2-methylpentanoate
SMILESCC(CCCN)C(=O)OCCC(C)(C)C
InChIInChI=1S/C12H25NO2/c1-10(6-5-8-13)11(14)15-9-7-12(2,3)4/h10H,5-9,13H2,1-4H3
InChIKeyCKQVABHMWSBKML-UHFFFAOYSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxy-3-methylbutyl) 4-amino-2-methylbutanoate
CID 106666034
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
6-amino-3-methyl-2-oxohexanoic acid
CID 87328182
propyl 2-methylhexanoate
CID 15464658
3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate
CID 66226213
7-amino-2,4-dimethylheptan-3-one
CID 116613359
2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate
CID 112588229
ethyl 6-methoxy-2,6-dimethylheptanoate
CID 118230502
decyl 2-methylhexanoate
CID 86220664
dodecyl 2-methyltetradecanoate
CID 88541423
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methylhexanoate
CID 20682052

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 5-amino-2-methylpentanoate?
The IUPAC name of 3,3-dimethylbutyl 5-amino-2-methylpentanoate (CID 104686041) is 3,3-dimethylbutyl 5-amino-2-methylpentanoate.
What is the SMILES notation for 3,3-dimethylbutyl 5-amino-2-methylpentanoate?
The canonical SMILES for 3,3-dimethylbutyl 5-amino-2-methylpentanoate is CC(CCCN)C(=O)OCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl 5-amino-2-methylpentanoate?
The InChIKey is CKQVABHMWSBKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-10(6-5-8-13)11(14)15-9-7-12(2,3)4/h10H,5-9,13H2,1-4H3.
What are the key properties of 3,3-dimethylbutyl 5-amino-2-methylpentanoate?
3,3-dimethylbutyl 5-amino-2-methylpentanoate has a molecular weight of 215.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 5-amino-2-methylpentanoate is sourced from PubChem (CID 104686041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).