2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate

C17H31NO5 — CID 144924237

IUPAC2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate
SMILESCC(=O)CC(=O)OCCOC(=O)C(C)(CC(C)(C)N)C(C)(C)C
InChIInChI=1S/C17H31NO5/c1-12(19)10-13(20)22-8-9-23-14(21)17(7,15(2,3)4)11-16(5,6)18/h8-11,18H2,1-7H3
InChIKeyFWZOBPVCKACJMN-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.23
Rot. Bonds8

About 2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate

2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate (PubChem CID 144924237) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate
PubChem CID144924237
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate
SMILESCC(=O)CC(=O)OCCOC(=O)C(C)(CC(C)(C)N)C(C)(C)C
InChIInChI=1S/C17H31NO5/c1-12(19)10-13(20)22-8-9-23-14(21)17(7,15(2,3)4)11-16(5,6)18/h8-11,18H2,1-7H3
InChIKeyFWZOBPVCKACJMN-UHFFFAOYSA-N
XLogP2.23
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate
CID 89143249
2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate
CID 123440102
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
2-hydroxyethyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 123562825
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
(3-bromo-3-methylbutyl) 3-oxobutanoate
CID 174962981
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate
CID 121427752
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate
CID 157133571
2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate
CID 97049833

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate?
The IUPAC name of 2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate (CID 144924237) is 2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate.
What is the SMILES notation for 2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate?
The canonical SMILES for 2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate is CC(=O)CC(=O)OCCOC(=O)C(C)(CC(C)(C)N)C(C)(C)C.
What is the InChIKey of 2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate?
The InChIKey is FWZOBPVCKACJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-12(19)10-13(20)22-8-9-23-14(21)17(7,15(2,3)4)11-16(5,6)18/h8-11,18H2,1-7H3.
What are the key properties of 2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate?
2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate has a molecular weight of 329.44 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate is sourced from PubChem (CID 144924237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).