2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate

C13H27NO2 — CID 123226965

IUPAC2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate
SMILESCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)N
InChIInChI=1S/C13H27NO2/c1-8-13(6,7)16-10(15)11(2,3)9-12(4,5)14/h8-9,14H2,1-7H3
InChIKeyXPZYNSSEDOGWMV-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.87
Rot. Bonds5

About 2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate

2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate (PubChem CID 123226965) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate
PubChem CID123226965
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate
SMILESCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)N
InChIInChI=1S/C13H27NO2/c1-8-13(6,7)16-10(15)11(2,3)9-12(4,5)14/h8-9,14H2,1-7H3
InChIKeyXPZYNSSEDOGWMV-UHFFFAOYSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-2,4-dimethylpentan-2-yl) 2,2,4,4-tetramethylpentanoate
CID 129171605
hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate
CID 130208588
bis(2-methylbutan-2-yl) 2-aminopropanedioate
CID 141226339
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990
2-methylbutan-2-yl carbonochloridate
CID 15051328
[2,4-dimethyl-4-(2,4,4-trimethylpentan-2-yloxy)pentan-2-yl] 2,2,4,4-tetramethylpentanoate
CID 145316987
2-methylbutan-2-yl 2-chloropropanoate
CID 523714
2-methylbutan-2-yl 2-ethyl-2-(2-methylbutan-2-yl)hexanoate
CID 174738645
2-methylbutan-2-yl 7-amino-7-methyloctanoate
CID 163421014
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
(4-methoxy-2-methylbutan-2-yl) 2,2,4,4-tetramethylpentanoate
CID 137404264
(4-amino-2,4-dimethylpentan-2-yl) 3-ethoxy-3-methylbutanoate
CID 165041539

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate?
The IUPAC name of 2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate (CID 123226965) is 2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate.
What is the SMILES notation for 2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate?
The canonical SMILES for 2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate is CCC(C)(C)OC(=O)C(C)(C)CC(C)(C)N.
What is the InChIKey of 2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate?
The InChIKey is XPZYNSSEDOGWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-8-13(6,7)16-10(15)11(2,3)9-12(4,5)14/h8-9,14H2,1-7H3.
What are the key properties of 2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate?
2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate has a molecular weight of 229.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate is sourced from PubChem (CID 123226965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).