2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid

C36H70NO10P — CID 165233619

IUPAC2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCC)C(=O)O
InChIInChI=1S/C36H70NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-34(39)37-33(36(41)42)31-47-48(43,44)46-30-32(38)29-45-35(40)28-26-24-10-8-6-4-2/h32-33,38H,3-31H2,1-2H3,(H,37,39)(H,41,42)(H,43,44)
InChIKeyJCRQRPNRNIZBPZ-UHFFFAOYSA-N
MW707.93 g/mol
LogP8.78
Rot. Bonds36

About 2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid

2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 165233619) has the molecular formula C36H70NO10P and a molecular weight of 707.93 g/mol. Its IUPAC name is 2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
PubChem CID165233619
Molecular FormulaC36H70NO10P
Molecular Weight707.93 g/mol
Exact Mass707.47
IUPAC Name2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCC)C(=O)O
InChIInChI=1S/C36H70NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-34(39)37-33(36(41)42)31-47-48(43,44)46-30-32(38)29-45-35(40)28-26-24-10-8-6-4-2/h32-33,38H,3-31H2,1-2H3,(H,37,39)(H,41,42)(H,43,44)
InChIKeyJCRQRPNRNIZBPZ-UHFFFAOYSA-N
XLogP8.78
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.93
LogP ≤ 58.78
H-Bond Donors ≤ 54
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

2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165214481
3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(pentacosanoylamino)propanoic acid
CID 165235081
3-[hydroxy-(2-hydroxy-3-undecanoyloxypropoxy)phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
CID 165273509
2-(hexacosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165181652
3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid
CID 165181882
3-[(3-heptanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(icosanoylamino)propanoic acid
CID 165320691
3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid
CID 165194768
3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid
CID 165288810
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165263543
3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(hexacosanoylamino)propanoic acid
CID 165277211
3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-(undecanoylamino)propanoic acid
CID 165263524
3-[hydroxy-(2-hydroxy-3-tricosanoyloxypropoxy)phosphoryl]oxy-2-(octadecanoylamino)propanoic acid
CID 165252642

Frequently Asked Questions

What is the IUPAC name of 2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The IUPAC name of 2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid (CID 165233619) is 2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCC)C(=O)O.
What is the InChIKey of 2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The InChIKey is JCRQRPNRNIZBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-34(39)37-33(36(41)42)31-47-48(43,44)46-30-32(38)29-45-35(40)28-26-24-10-8-6-4-2/h32-33,38H,3-31H2,1-2H3,(H,37,39)(H,41,42)(H,43,44).
What are the key properties of 2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid?
2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 707.93 g/mol, XLogP of 8.78, 36 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165233619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).