methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate

C12H25NO3 — CID 106451614

IUPACmethyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate
SMILESCOC(=O)C(NCCOCC(C)C)C(C)C
InChIInChI=1S/C12H25NO3/c1-9(2)8-16-7-6-13-11(10(3)4)12(14)15-5/h9-11,13H,6-8H2,1-5H3
InChIKeyGICYKZOALIAGNA-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.45
Rot. Bonds8

About methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate

methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate (PubChem CID 106451614) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate
PubChem CID106451614
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Namemethyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate
SMILESCOC(=O)C(NCCOCC(C)C)C(C)C
InChIInChI=1S/C12H25NO3/c1-9(2)8-16-7-6-13-11(10(3)4)12(14)15-5/h9-11,13H,6-8H2,1-5H3
InChIKeyGICYKZOALIAGNA-UHFFFAOYSA-N
XLogP1.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-acetylvalinate
CID 301593
Methyl N-acetyl-L-valinate
CID 638154
ethyl (2S)-2-acetamido-3-methylbutanoate
CID 12258762
N-acetylvaline isopropyl ester
CID 14179079
Ethyl 2-[2-(1-ethoxycarbonylpropylamino)ethylamino]butanoate
CID 469945
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
Ethyl 2-(isobutylamino)acetate
CID 10877410
Ethyl 2-(methylamino)butanoate
CID 59767891
Methyl 3-methyl-2-(methylamino)butanoate hydrochloride
CID 73187978
Ethyl 2-(methylamino)butanoate hydrochloride
CID 140660246
Methyl (2R)-2-acetamido-3-methylbutanoate
CID 11008407
3-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]propanoic acid
CID 168280405

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate (CID 106451614) is methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate is COC(=O)C(NCCOCC(C)C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate?
The InChIKey is GICYKZOALIAGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-9(2)8-16-7-6-13-11(10(3)4)12(14)15-5/h9-11,13H,6-8H2,1-5H3.
What are the key properties of methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate?
methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate has a molecular weight of 231.34 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate is sourced from PubChem (CID 106451614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).