(2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid

C16H30NO10P — CID 154573919

IUPAC(2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid
SMILESCCCCCCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C16H30NO10P/c1-3-4-5-6-7-8-15(19)27-13(9-24-12(2)18)10-25-28(22,23)26-11-14(17)16(20)21/h13-14H,3-11,17H2,1-2H3,(H,20,21)(H,22,23)/t13-,14+/m1/s1
InChIKeyIULMAZPMWQWWRI-KGLIPLIRSA-N
MW427.39 g/mol
LogP1.37
Rot. Bonds16

About (2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid

(2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid (PubChem CID 154573919) has the molecular formula C16H30NO10P and a molecular weight of 427.39 g/mol. Its IUPAC name is (2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid
PubChem CID154573919
Molecular FormulaC16H30NO10P
Molecular Weight427.39 g/mol
Exact Mass427.16
IUPAC Name(2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid
SMILESCCCCCCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C16H30NO10P/c1-3-4-5-6-7-8-15(19)27-13(9-24-12(2)18)10-25-28(22,23)26-11-14(17)16(20)21/h13-14H,3-11,17H2,1-2H3,(H,20,21)(H,22,23)/t13-,14+/m1/s1
InChIKeyIULMAZPMWQWWRI-KGLIPLIRSA-N
XLogP1.37
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

3-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid
CID 138200391
(2S)-2-amino-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 158815474
2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 138245158
(2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134770461
2-amino-3-[(2-hexacosanoyloxy-3-tetracosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133038478
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925353
(2R)-2-amino-3-[hydroxy-[(2S)-3-icosanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134744605
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925634
(2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 172994708
2-amino-3-[(3-decanoyloxy-2-docosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133036477
2-amino-3-[(3-dodecanoyloxy-2-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 75958101
2-amino-3-[(2-decanoyloxy-3-nonanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 138147501

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid?
The IUPAC name of (2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid (CID 154573919) is (2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid.
What is the SMILES notation for (2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid?
The canonical SMILES for (2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid is CCCCCCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid?
The InChIKey is IULMAZPMWQWWRI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H30NO10P/c1-3-4-5-6-7-8-15(19)27-13(9-24-12(2)18)10-25-28(22,23)26-11-14(17)16(20)21/h13-14H,3-11,17H2,1-2H3,(H,20,21)(H,22,23)/t13-,14+/m1/s1.
What are the key properties of (2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid?
(2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid has a molecular weight of 427.39 g/mol, XLogP of 1.37, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2R)-3-acetyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-aminopropanoic acid is sourced from PubChem (CID 154573919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).