2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate

C14H29NO3 — CID 106448050

IUPAC2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)COCCOC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C14H29NO3/c1-11(2)7-13(9-15)8-14(16)18-6-5-17-10-12(3)4/h11-13H,5-10,15H2,1-4H3/t13-/m0/s1
InChIKeyOQHUXHADCKGJDJ-ZDUSSCGKSA-N
MW259.39 g/mol
LogP2.21
Rot. Bonds10

About 2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate

2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate (PubChem CID 106448050) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
PubChem CID106448050
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)COCCOC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C14H29NO3/c1-11(2)7-13(9-15)8-14(16)18-6-5-17-10-12(3)4/h11-13H,5-10,15H2,1-4H3/t13-/m0/s1
InChIKeyOQHUXHADCKGJDJ-ZDUSSCGKSA-N
XLogP2.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.21
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

2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate
CID 106447989
2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate
CID 104563584
2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155518
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155477
3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155440
4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155511
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
2-(2-methylpropoxy)ethyl 3-aminopentanoate
CID 106448091
[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 103284167
2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate
CID 107837701

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate (CID 106448050) is 2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate is CC(C)COCCOC(=O)C[C@@H](CN)CC(C)C.
What is the InChIKey of 2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The InChIKey is OQHUXHADCKGJDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H29NO3/c1-11(2)7-13(9-15)8-14(16)18-6-5-17-10-12(3)4/h11-13H,5-10,15H2,1-4H3/t13-/m0/s1.
What are the key properties of 2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate has a molecular weight of 259.39 g/mol, XLogP of 2.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 106448050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).