3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate

C12H25NO2 — CID 66226213

IUPAC3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate
SMILESCC(C)(C)CCOC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C12H25NO2/c1-11(2,3)7-8-15-10(14)9(13)12(4,5)6/h9H,7-8,13H2,1-6H3/t9-/m1/s1
InChIKeyOJVSKBCIKHZXOH-SECBINFHSA-N
MW215.34 g/mol
LogP2.34
Rot. Bonds3

About 3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate

3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 66226213) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate
PubChem CID66226213
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate
SMILESCC(C)(C)CCOC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C12H25NO2/c1-11(2,3)7-8-15-10(14)9(13)12(4,5)6/h9H,7-8,13H2,1-6H3/t9-/m1/s1
InChIKeyOJVSKBCIKHZXOH-SECBINFHSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

but-3-enyl 2-amino-3,3-dimethylbutanoate
CID 76657917
3,3-dimethylbutyl 2-amino-4-oxopentanoate
CID 150524137
2-propoxyethyl 2-amino-3,3-dimethylbutanoate
CID 63687085
2-(2-methylpropoxy)ethyl (2R)-2-amino-3,3-dimethylbutanoate
CID 106448215
2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 103178228
2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 15170731
3,3-dimethylbutyl 2-amino-2-methylpropanoate
CID 66227109
(2S)-2-amino-N-(3,3-dimethylbutyl)-3,3-dimethylbutanamide
CID 103808439
3,3-dimethylbutyl 5-amino-2-methylpentanoate
CID 104686041
3,3-dimethylbutyl 2-amino-2-thiophen-2-ylacetate
CID 115285085
1-methoxypropan-2-yl (2R)-2-amino-3,3-dimethylbutanoate
CID 103927421
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate?
The IUPAC name of 3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate (CID 66226213) is 3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate.
What is the SMILES notation for 3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate?
The canonical SMILES for 3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate is CC(C)(C)CCOC(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate?
The InChIKey is OJVSKBCIKHZXOH-SECBINFHSA-N. The full InChI is InChI=1S/C12H25NO2/c1-11(2,3)7-8-15-10(14)9(13)12(4,5)6/h9H,7-8,13H2,1-6H3/t9-/m1/s1.
What are the key properties of 3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate?
3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 215.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 66226213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).