3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

C13H28ClNO2 — CID 126809418

IUPAC3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OC(C)C(C)C.Cl
InChIInChI=1S/C13H27NO2.ClH/c1-9(2)6-12(8-14)7-13(15)16-11(5)10(3)4;/h9-12H,6-8,14H2,1-5H3;1H/t11?,12-;/m0./s1
InChIKeyROJUJIWVFWZSCV-MMFRDWCLSA-N
MW265.82 g/mol
LogP3.01
Rot. Bonds7

About 3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 126809418) has the molecular formula C13H28ClNO2 and a molecular weight of 265.82 g/mol. Its IUPAC name is 3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Name3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID126809418
Molecular FormulaC13H28ClNO2
Molecular Weight265.82 g/mol
Exact Mass265.18
IUPAC Name3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OC(C)C(C)C.Cl
InChIInChI=1S/C13H27NO2.ClH/c1-9(2)6-12(8-14)7-13(15)16-11(5)10(3)4;/h9-12H,6-8,14H2,1-5H3;1H/t11?,12-;/m0./s1
InChIKeyROJUJIWVFWZSCV-MMFRDWCLSA-N
XLogP3.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
[(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 125421988
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368
[1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155499
3-methylbutan-2-yl 3-hydroxy-5-methylhexanoate
CID 137457836
4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155511
2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155477
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 106448050
2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate
CID 104563584

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of 3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 126809418) is 3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for 3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for 3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is CC(C)C[C@H](CN)CC(=O)OC(C)C(C)C.Cl.
What is the InChIKey of 3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is ROJUJIWVFWZSCV-MMFRDWCLSA-N. The full InChI is InChI=1S/C13H27NO2.ClH/c1-9(2)6-12(8-14)7-13(15)16-11(5)10(3)4;/h9-12H,6-8,14H2,1-5H3;1H/t11?,12-;/m0./s1.
What are the key properties of 3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 265.82 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 126809418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).