[(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate

C11H20N2O2 — CID 125421988

IUPAC[(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](CN)CC(=O)O[C@@H](C)C#N
InChIInChI=1S/C11H20N2O2/c1-8(2)4-10(7-13)5-11(14)15-9(3)6-12/h8-10H,4-5,7,13H2,1-3H3/t9-,10-/m0/s1
InChIKeyKJFHCNPTOKZRTN-UWVGGRQHSA-N
MW212.29 g/mol
LogP1.45
Rot. Bonds6

About [(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate

[(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate (PubChem CID 125421988) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate
PubChem CID125421988
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name[(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](CN)CC(=O)O[C@@H](C)C#N
InChIInChI=1S/C11H20N2O2/c1-8(2)4-10(7-13)5-11(14)15-9(3)6-12/h8-10H,4-5,7,13H2,1-3H3/t9-,10-/m0/s1
InChIKeyKJFHCNPTOKZRTN-UWVGGRQHSA-N
XLogP1.45
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126809418
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
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
2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155518
2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 103284167
4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155511

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of [(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate (CID 125421988) is [(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for [(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate is CC(C)C[C@H](CN)CC(=O)O[C@@H](C)C#N.
What is the InChIKey of [(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate?
The InChIKey is KJFHCNPTOKZRTN-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-8(2)4-10(7-13)5-11(14)15-9(3)6-12/h8-10H,4-5,7,13H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate?
[(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate has a molecular weight of 212.29 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 125421988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).