2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid

C26H24F26NO10P — CID 24964562

IUPAC2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid
SMILESNC(COP(=O)(O)OCC(COC(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C26H24F26NO10P/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)5-1-3-12(54)60-7-10(8-61-64(58,59)62-9-11(53)14(56)57)63-13(55)4-2-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h10-11H,1-9,53H2,(H,56,57)(H,58,59)
InChIKeyVYFFMBNIYNSYJZ-UHFFFAOYSA-N
MW1035.40 g/mol
LogP8.81
Rot. Bonds26

About 2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 24964562) has the molecular formula C26H24F26NO10P and a molecular weight of 1035.40 g/mol. Its IUPAC name is 2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid
PubChem CID24964562
Molecular FormulaC26H24F26NO10P
Molecular Weight1035.40 g/mol
Exact Mass1035.07
IUPAC Name2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid
SMILESNC(COP(=O)(O)OCC(COC(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C26H24F26NO10P/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)5-1-3-12(54)60-7-10(8-61-64(58,59)62-9-11(53)14(56)57)63-13(55)4-2-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h10-11H,1-9,53H2,(H,56,57)(H,58,59)
InChIKeyVYFFMBNIYNSYJZ-UHFFFAOYSA-N
XLogP8.81
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.40
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134755202
(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
2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 75958187
(2R)-2-amino-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 92863351

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid (CID 24964562) is 2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid is NC(COP(=O)(O)OCC(COC(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is VYFFMBNIYNSYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F26NO10P/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)5-1-3-12(54)60-7-10(8-61-64(58,59)62-9-11(53)14(56)57)63-13(55)4-2-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h10-11H,1-9,53H2,(H,56,57)(H,58,59).
What are the key properties of 2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 1035.40 g/mol, XLogP of 8.81, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 24964562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).