hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride

C11H24ClNO2 — CID 162724688

IUPAChexyl (2S)-2-amino-2-methylbutanoate;hydrochloride
SMILESCCCCCCOC(=O)[C@@](C)(N)CC.Cl
InChIInChI=1S/C11H23NO2.ClH/c1-4-6-7-8-9-14-10(13)11(3,12)5-2;/h4-9,12H2,1-3H3;1H/t11-;/m0./s1
InChIKeyLKANMBPQYIPIFL-MERQFXBCSA-N
MW237.77 g/mol
LogP2.66
Rot. Bonds7

About hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride

hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride (PubChem CID 162724688) has the molecular formula C11H24ClNO2 and a molecular weight of 237.77 g/mol. Its IUPAC name is hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride.

Molecular Properties

Compound Namehexyl (2S)-2-amino-2-methylbutanoate;hydrochloride
PubChem CID162724688
Molecular FormulaC11H24ClNO2
Molecular Weight237.77 g/mol
Exact Mass237.15
IUPAC Namehexyl (2S)-2-amino-2-methylbutanoate;hydrochloride
SMILESCCCCCCOC(=O)[C@@](C)(N)CC.Cl
InChIInChI=1S/C11H23NO2.ClH/c1-4-6-7-8-9-14-10(13)11(3,12)5-2;/h4-9,12H2,1-3H3;1H/t11-;/m0./s1
InChIKeyLKANMBPQYIPIFL-MERQFXBCSA-N
XLogP2.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-amino-2-methylbutanoate
CID 79798177
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
propyl (2S)-2-amino-2-methylbutanoate
CID 92977098
tridecyl 2,2-dimethylbutanoate
CID 59651442
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride?
The IUPAC name of hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride (CID 162724688) is hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride.
What is the SMILES notation for hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride?
The canonical SMILES for hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride is CCCCCCOC(=O)[C@@](C)(N)CC.Cl.
What is the InChIKey of hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride?
The InChIKey is LKANMBPQYIPIFL-MERQFXBCSA-N. The full InChI is InChI=1S/C11H23NO2.ClH/c1-4-6-7-8-9-14-10(13)11(3,12)5-2;/h4-9,12H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride?
hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride has a molecular weight of 237.77 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride is sourced from PubChem (CID 162724688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).