[1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

C15H31ClN2O3 — CID 122155499

IUPAC[1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OC(C)C(=O)N(C)C(C)C.Cl
InChIInChI=1S/C15H30N2O3.ClH/c1-10(2)7-13(9-16)8-14(18)20-12(5)15(19)17(6)11(3)4;/h10-13H,7-9,16H2,1-6H3;1H/t12?,13-;/m0./s1
InChIKeyJBCVDQSHRICLIB-ZEDZUCNESA-N
MW322.88 g/mol
LogP2.22
Rot. Bonds8

About [1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

[1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 122155499) has the molecular formula C15H31ClN2O3 and a molecular weight of 322.88 g/mol. Its IUPAC name is [1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Name[1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID122155499
Molecular FormulaC15H31ClN2O3
Molecular Weight322.88 g/mol
Exact Mass322.20
IUPAC Name[1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OC(C)C(=O)N(C)C(C)C.Cl
InChIInChI=1S/C15H30N2O3.ClH/c1-10(2)7-13(9-16)8-14(18)20-12(5)15(19)17(6)11(3)4;/h10-13H,7-9,16H2,1-6H3;1H/t12?,13-;/m0./s1
InChIKeyJBCVDQSHRICLIB-ZEDZUCNESA-N
XLogP2.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride with MolForge

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Related Compounds

3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126809418
[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155477
[(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
4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155511
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-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 103284167

Frequently Asked Questions

What is the IUPAC name of [1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of [1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 122155499) is [1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for [1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for [1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is CC(C)C[C@H](CN)CC(=O)OC(C)C(=O)N(C)C(C)C.Cl.
What is the InChIKey of [1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is JBCVDQSHRICLIB-ZEDZUCNESA-N. The full InChI is InChI=1S/C15H30N2O3.ClH/c1-10(2)7-13(9-16)8-14(18)20-12(5)15(19)17(6)11(3)4;/h10-13H,7-9,16H2,1-6H3;1H/t12?,13-;/m0./s1.
What are the key properties of [1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
[1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 322.88 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 122155499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).