octyl (2R)-2-aminobutanoate;hydrochloride

C12H26ClNO2 — CID 71457229

IUPACoctyl (2R)-2-aminobutanoate;hydrochloride
SMILESCCCCCCCCOC(=O)[C@H](N)CC.Cl
InChIInChI=1S/C12H25NO2.ClH/c1-3-5-6-7-8-9-10-15-12(14)11(13)4-2;/h11H,3-10,13H2,1-2H3;1H/t11-;/m1./s1
InChIKeyBMMXETSEPWNPEM-RFVHGSKJSA-N
MW251.80 g/mol
LogP3.05
Rot. Bonds9

About octyl (2R)-2-aminobutanoate;hydrochloride

octyl (2R)-2-aminobutanoate;hydrochloride (PubChem CID 71457229) has the molecular formula C12H26ClNO2 and a molecular weight of 251.80 g/mol. Its IUPAC name is octyl (2R)-2-aminobutanoate;hydrochloride.

Molecular Properties

Compound Nameoctyl (2R)-2-aminobutanoate;hydrochloride
PubChem CID71457229
Molecular FormulaC12H26ClNO2
Molecular Weight251.80 g/mol
Exact Mass251.17
IUPAC Nameoctyl (2R)-2-aminobutanoate;hydrochloride
SMILESCCCCCCCCOC(=O)[C@H](N)CC.Cl
InChIInChI=1S/C12H25NO2.ClH/c1-3-5-6-7-8-9-10-15-12(14)11(13)4-2;/h11H,3-10,13H2,1-2H3;1H/t11-;/m1./s1
InChIKeyBMMXETSEPWNPEM-RFVHGSKJSA-N
XLogP3.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 53.05
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 (2S)-2-aminobutanoate;hydrochloride
CID 71459087
Methyl Aminolaurate
CID 11579518
Methyl 2-Aminodecanoate
CID 14482566
Tridecyl 2-aminoacetate
CID 60167995
2-Aminoethyl dodecanoate
CID 414633
Octyl 2-aminoacetate Hydrochloride
CID 2759252
Dodecyl glycinate
CID 6452634
2-Aminoethyl decanoate
CID 44239119
octyl (2S)-2-amino-3-methylbutanoate
CID 61304294
[(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate
CID 155312307
L-Cysteine, octyl ester, hydrochloride
CID 146815
Ethyl L-lysinate monohydrochloride
CID 18600938

Frequently Asked Questions

What is the IUPAC name of octyl (2R)-2-aminobutanoate;hydrochloride?
The IUPAC name of octyl (2R)-2-aminobutanoate;hydrochloride (CID 71457229) is octyl (2R)-2-aminobutanoate;hydrochloride.
What is the SMILES notation for octyl (2R)-2-aminobutanoate;hydrochloride?
The canonical SMILES for octyl (2R)-2-aminobutanoate;hydrochloride is CCCCCCCCOC(=O)[C@H](N)CC.Cl.
What is the InChIKey of octyl (2R)-2-aminobutanoate;hydrochloride?
The InChIKey is BMMXETSEPWNPEM-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H25NO2.ClH/c1-3-5-6-7-8-9-10-15-12(14)11(13)4-2;/h11H,3-10,13H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of octyl (2R)-2-aminobutanoate;hydrochloride?
octyl (2R)-2-aminobutanoate;hydrochloride has a molecular weight of 251.80 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2R)-2-aminobutanoate;hydrochloride is sourced from PubChem (CID 71457229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).