2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate

C22H44NO11P — CID 175605123

IUPAC2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate
SMILESCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC.NC(CO)C(=O)O
InChIInChI=1S/C19H37O8P.C3H7NO3/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2;4-2(1-5)3(6)7/h17H,3-16H2,1-2H3,(H2,22,23,24);2,5H,1,4H2,(H,6,7)
InChIKeyVGSJACYCJYPJJB-UHFFFAOYSA-N
MW529.56 g/mol
LogP2.66
Rot. Bonds20

About 2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate

2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate (PubChem CID 175605123) has the molecular formula C22H44NO11P and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate.

Molecular Properties

Compound Name2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate
PubChem CID175605123
Molecular FormulaC22H44NO11P
Molecular Weight529.56 g/mol
Exact Mass529.27
IUPAC Name2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate
SMILESCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC.NC(CO)C(=O)O
InChIInChI=1S/C19H37O8P.C3H7NO3/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2;4-2(1-5)3(6)7/h17H,3-16H2,1-2H3,(H2,22,23,24);2,5H,1,4H2,(H,6,7)
InChIKeyVGSJACYCJYPJJB-UHFFFAOYSA-N
XLogP2.66
TPSA202.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 52.66
H-Bond Donors ≤ 55
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

[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
CID 134770592
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate?
The IUPAC name of 2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate (CID 175605123) is 2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate.
What is the SMILES notation for 2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate?
The canonical SMILES for 2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate is CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC.NC(CO)C(=O)O.
What is the InChIKey of 2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate?
The InChIKey is VGSJACYCJYPJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37O8P.C3H7NO3/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2;4-2(1-5)3(6)7/h17H,3-16H2,1-2H3,(H2,22,23,24);2,5H,1,4H2,(H,6,7).
What are the key properties of 2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate?
2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate has a molecular weight of 529.56 g/mol, XLogP of 2.66, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate is sourced from PubChem (CID 175605123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).