[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate

C14H28NO8P — CID 128963611

IUPAC[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CC
InChIInChI=1S/C14H28NO8P/c1-3-5-6-7-14(17)20-10-12(23-13(16)4-2)11-22-24(18,19)21-9-8-15/h12H,3-11,15H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyBJELIEKMGUYAJD-LBPRGKRZSA-N
MW369.35 g/mol
LogP1.52
Rot. Bonds14

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate (PubChem CID 128963611) has the molecular formula C14H28NO8P and a molecular weight of 369.35 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate.

Molecular Properties

Compound Name[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate
PubChem CID128963611
Molecular FormulaC14H28NO8P
Molecular Weight369.35 g/mol
Exact Mass369.16
IUPAC Name[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CC
InChIInChI=1S/C14H28NO8P/c1-3-5-6-7-14(17)20-10-12(23-13(16)4-2)11-22-24(18,19)21-9-8-15/h12H,3-11,15H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyBJELIEKMGUYAJD-LBPRGKRZSA-N
XLogP1.52
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-propanoyloxypropan-2-yl] undecanoate
CID 135393492
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate
CID 6426734
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] octadecanoate
CID 134754041
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] docosanoate
CID 138165440
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tricosanoate
CID 134784798

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate?
The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate (CID 128963611) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate.
What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate?
The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate is CCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CC.
What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate?
The InChIKey is BJELIEKMGUYAJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28NO8P/c1-3-5-6-7-14(17)20-10-12(23-13(16)4-2)11-22-24(18,19)21-9-8-15/h12H,3-11,15H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate?
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate has a molecular weight of 369.35 g/mol, XLogP of 1.52, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate is sourced from PubChem (CID 128963611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).