[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate

C29H60NO7P — CID 101215337

IUPAC[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate
SMILESCCCCCCCCCCCCCCCCO[C@@H](COC(=O)C(CC)CCCC)COP(=O)(O)OCCN
InChIInChI=1S/C29H60NO7P/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-23-34-28(26-37-38(32,33)36-24-22-30)25-35-29(31)27(6-3)21-8-5-2/h27-28H,4-26,30H2,1-3H3,(H,32,33)/t27?,28-/m0/s1
InChIKeyCJHSMUSFHRENHS-CPRJBALCSA-N
MW565.77 g/mol
LogP7.70
Rot. Bonds29

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate (PubChem CID 101215337) has the molecular formula C29H60NO7P and a molecular weight of 565.77 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate
PubChem CID101215337
Molecular FormulaC29H60NO7P
Molecular Weight565.77 g/mol
Exact Mass565.41
IUPAC Name[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate
SMILESCCCCCCCCCCCCCCCCO[C@@H](COC(=O)C(CC)CCCC)COP(=O)(O)OCCN
InChIInChI=1S/C29H60NO7P/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-23-34-28(26-37-38(32,33)36-24-22-30)25-35-29(31)27(6-3)21-8-5-2/h27-28H,4-26,30H2,1-3H3,(H,32,33)/t27?,28-/m0/s1
InChIKeyCJHSMUSFHRENHS-CPRJBALCSA-N
XLogP7.70
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.77
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920722
2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
CID 175639671
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920727
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate
CID 90866110
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] octadecanoate
CID 175190223
methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
CID 88909302
2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
CID 87317256
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane
CID 162081167

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate?
The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate (CID 101215337) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate.
What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate?
The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate is CCCCCCCCCCCCCCCCO[C@@H](COC(=O)C(CC)CCCC)COP(=O)(O)OCCN.
What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate?
The InChIKey is CJHSMUSFHRENHS-CPRJBALCSA-N. The full InChI is InChI=1S/C29H60NO7P/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-23-34-28(26-37-38(32,33)36-24-22-30)25-35-29(31)27(6-3)21-8-5-2/h27-28H,4-26,30H2,1-3H3,(H,32,33)/t27?,28-/m0/s1.
What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate?
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate has a molecular weight of 565.77 g/mol, XLogP of 7.70, 29 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate is sourced from PubChem (CID 101215337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).