ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate

C18H37NO3 — CID 11638254

IUPACethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate
SMILESCCCCCCCCCCCCC[C@@H](O)[C@@H](N)C(=O)OCC
InChIInChI=1S/C18H37NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(20)17(19)18(21)22-4-2/h16-17,20H,3-15,19H2,1-2H3/t16-,17-/m1/s1
InChIKeyIQHUKVMFRDYAAD-IAGOWNOFSA-N
MW315.50 g/mol
LogP3.94
Rot. Bonds15

About ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate

ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate (PubChem CID 11638254) has the molecular formula C18H37NO3 and a molecular weight of 315.50 g/mol. Its IUPAC name is ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate
PubChem CID11638254
Molecular FormulaC18H37NO3
Molecular Weight315.50 g/mol
Exact Mass315.28
IUPAC Nameethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate
SMILESCCCCCCCCCCCCC[C@@H](O)[C@@H](N)C(=O)OCC
InChIInChI=1S/C18H37NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(20)17(19)18(21)22-4-2/h16-17,20H,3-15,19H2,1-2H3/t16-,17-/m1/s1
InChIKeyIQHUKVMFRDYAAD-IAGOWNOFSA-N
XLogP3.94
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 53.94
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 (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride
CID 166438814
ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate
CID 124639855
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
(2S)-2-amino-3-hydroxyoctanamide
CID 87747002
ethyl (2S,3S)-2-bromo-3-hydroxydecanoate
CID 121010928
ethyl 3-hydroxy-2-propan-2-yldecanoate
CID 15441038
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl 2-amino-4-fluoro-3-hydroxybutanoate
CID 71346341
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate?
The IUPAC name of ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate (CID 11638254) is ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate.
What is the SMILES notation for ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate?
The canonical SMILES for ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate is CCCCCCCCCCCCC[C@@H](O)[C@@H](N)C(=O)OCC.
What is the InChIKey of ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate?
The InChIKey is IQHUKVMFRDYAAD-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H37NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(20)17(19)18(21)22-4-2/h16-17,20H,3-15,19H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate?
ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate has a molecular weight of 315.50 g/mol, XLogP of 3.94, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate is sourced from PubChem (CID 11638254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).