methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate

C16H25NO3 — CID 107667958

IUPACmethyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate
SMILESCCC(C)c1ccc(OCCC(C)(N)C(=O)OC)cc1
InChIInChI=1S/C16H25NO3/c1-5-12(2)13-6-8-14(9-7-13)20-11-10-16(3,17)15(18)19-4/h6-9,12H,5,10-11,17H2,1-4H3
InChIKeyMFBPOZGPGPTVBU-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.86
Rot. Bonds7

About methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate

methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate (PubChem CID 107667958) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate
PubChem CID107667958
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate
SMILESCCC(C)c1ccc(OCCC(C)(N)C(=O)OC)cc1
InChIInChI=1S/C16H25NO3/c1-5-12(2)13-6-8-14(9-7-13)20-11-10-16(3,17)15(18)19-4/h6-9,12H,5,10-11,17H2,1-4H3
InChIKeyMFBPOZGPGPTVBU-UHFFFAOYSA-N
XLogP2.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate
CID 107667946
3-(4-butan-2-ylphenoxy)-N-propan-2-ylpropanamide
CID 107669047
3-(4-butan-2-ylphenoxy)-2-(ethylamino)-2-methylpropanamide
CID 107667956
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
methyl 2-amino-6-[4-(2-hydroxyethyl)phenoxy]-2-methylhexanoate
CID 107709921
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
methyl 2-amino-4-(4-ethoxyphenoxy)-2-methylpentanoate
CID 64708683
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
4-(4-butan-2-ylphenoxy)-2-(cyclopropylamino)-2-methylbutanenitrile
CID 107667842
4-(4-butan-2-ylphenoxy)-2-(cyclopropylamino)butanamide
CID 107667971

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate?
The IUPAC name of methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate (CID 107667958) is methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate.
What is the SMILES notation for methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate?
The canonical SMILES for methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate is CCC(C)c1ccc(OCCC(C)(N)C(=O)OC)cc1.
What is the InChIKey of methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate?
The InChIKey is MFBPOZGPGPTVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-12(2)13-6-8-14(9-7-13)20-11-10-16(3,17)15(18)19-4/h6-9,12H,5,10-11,17H2,1-4H3.
What are the key properties of methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate?
methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate has a molecular weight of 279.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate is sourced from PubChem (CID 107667958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).