[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate

C13H27NO2 — CID 129372039

IUPAC[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](CN)CC(=O)O[C@@H](C)C(C)C
InChIInChI=1S/C13H27NO2/c1-9(2)6-12(8-14)7-13(15)16-11(5)10(3)4/h9-12H,6-8,14H2,1-5H3/t11-,12-/m0/s1
InChIKeyOKIQEWFOZNPTBL-RYUDHWBXSA-N
MW229.36 g/mol
LogP2.59
Rot. Bonds7

About [(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate

[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate (PubChem CID 129372039) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is [(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Name[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
PubChem CID129372039
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](CN)CC(=O)O[C@@H](C)C(C)C
InChIInChI=1S/C13H27NO2/c1-9(2)6-12(8-14)7-13(15)16-11(5)10(3)4/h9-12H,6-8,14H2,1-5H3/t11-,12-/m0/s1
InChIKeyOKIQEWFOZNPTBL-RYUDHWBXSA-N
XLogP2.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate with MolForge

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Related Compounds

3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126809418
[(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 125421988
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
3-methylbutan-2-yl 3-hydroxy-5-methylhexanoate
CID 137457836
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-(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
4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155511
2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 103284167

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of [(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate (CID 129372039) is [(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for [(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for [(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate is CC(C)C[C@H](CN)CC(=O)O[C@@H](C)C(C)C.
What is the InChIKey of [(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate?
The InChIKey is OKIQEWFOZNPTBL-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H27NO2/c1-9(2)6-12(8-14)7-13(15)16-11(5)10(3)4/h9-12H,6-8,14H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of [(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate?
[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate has a molecular weight of 229.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 129372039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).