2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate

C13H25NO3 — CID 122155518

IUPAC2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESC=CCOCCOC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C13H25NO3/c1-4-5-16-6-7-17-13(15)9-12(10-14)8-11(2)3/h4,11-12H,1,5-10,14H2,2-3H3/t12-/m0/s1
InChIKeyGLNHSCZHAYABJJ-LBPRGKRZSA-N
MW243.35 g/mol
LogP1.74
Rot. Bonds10

About 2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate

2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate (PubChem CID 122155518) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Name2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate
PubChem CID122155518
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESC=CCOCCOC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C13H25NO3/c1-4-5-16-6-7-17-13(15)9-12(10-14)8-11(2)3/h4,11-12H,1,5-10,14H2,2-3H3/t12-/m0/s1
InChIKeyGLNHSCZHAYABJJ-LBPRGKRZSA-N
XLogP1.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 106448050
2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate
CID 104563584
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-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate
CID 106447989
[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
[(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 125421988
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368
3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126809418

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of 2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate (CID 122155518) is 2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for 2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for 2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate is C=CCOCCOC(=O)C[C@@H](CN)CC(C)C.
What is the InChIKey of 2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The InChIKey is GLNHSCZHAYABJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-5-16-6-7-17-13(15)9-12(10-14)8-11(2)3/h4,11-12H,1,5-10,14H2,2-3H3/t12-/m0/s1.
What are the key properties of 2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate has a molecular weight of 243.35 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 122155518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).