ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride

C10H22ClNO3 — CID 166438814

IUPACethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride
SMILESCCCCC[C@H](O)[C@H](N)C(=O)OCC.Cl
InChIInChI=1S/C10H21NO3.ClH/c1-3-5-6-7-8(12)9(11)10(13)14-4-2;/h8-9,12H,3-7,11H2,1-2H3;1H/t8-,9-;/m0./s1
InChIKeyPWBNLRMBHOUHSY-OZZZDHQUSA-N
MW239.74 g/mol
LogP1.24
Rot. Bonds7

About ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride

ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride (PubChem CID 166438814) has the molecular formula C10H22ClNO3 and a molecular weight of 239.74 g/mol. Its IUPAC name is ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride
PubChem CID166438814
Molecular FormulaC10H22ClNO3
Molecular Weight239.74 g/mol
Exact Mass239.13
IUPAC Nameethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride
SMILESCCCCC[C@H](O)[C@H](N)C(=O)OCC.Cl
InChIInChI=1S/C10H21NO3.ClH/c1-3-5-6-7-8(12)9(11)10(13)14-4-2;/h8-9,12H,3-7,11H2,1-2H3;1H/t8-,9-;/m0./s1
InChIKeyPWBNLRMBHOUHSY-OZZZDHQUSA-N
XLogP1.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.74
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate
CID 11638254
ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate
CID 124639855
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
(2S)-2-amino-3-hydroxyoctanamide
CID 87747002
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
ethyl (2S,3S)-2-bromo-3-hydroxydecanoate
CID 121010928
ethyl 2-amino-4-fluoro-3-hydroxybutanoate
CID 71346341
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 3-hydroxy-2-propan-2-yldecanoate
CID 15441038
(2S)-2-amino-3-hydroxyheptanoic acid
CID 139775906
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl 2-dodecyltetradecanoate
CID 125289764

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride?
The IUPAC name of ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride (CID 166438814) is ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride.
What is the SMILES notation for ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride?
The canonical SMILES for ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride is CCCCC[C@H](O)[C@H](N)C(=O)OCC.Cl.
What is the InChIKey of ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride?
The InChIKey is PWBNLRMBHOUHSY-OZZZDHQUSA-N. The full InChI is InChI=1S/C10H21NO3.ClH/c1-3-5-6-7-8(12)9(11)10(13)14-4-2;/h8-9,12H,3-7,11H2,1-2H3;1H/t8-,9-;/m0./s1.
What are the key properties of ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride?
ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride has a molecular weight of 239.74 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride is sourced from PubChem (CID 166438814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).