(2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid

C25H50NO7P — CID 71618628

IUPAC(2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCC/C=C/CCCCCCCOCCCCCOP(=O)(O)OC[C@@H](N)C(=O)O
InChIInChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-31-21-18-16-19-22-32-34(29,30)33-23-24(26)25(27)28/h9-10,24H,2-8,11-23,26H2,1H3,(H,27,28)(H,29,30)/b10-9+/t24-/m1/s1
InChIKeyCDTSRCCMWKULDP-HBRDYDSTSA-N
MW507.65 g/mol
LogP6.37
Rot. Bonds26

About (2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid

(2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 71618628) has the molecular formula C25H50NO7P and a molecular weight of 507.65 g/mol. Its IUPAC name is (2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid
PubChem CID71618628
Molecular FormulaC25H50NO7P
Molecular Weight507.65 g/mol
Exact Mass507.33
IUPAC Name(2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCC/C=C/CCCCCCCOCCCCCOP(=O)(O)OC[C@@H](N)C(=O)O
InChIInChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-31-21-18-16-19-22-32-34(29,30)33-23-24(26)25(27)28/h9-10,24H,2-8,11-23,26H2,1H3,(H,27,28)(H,29,30)/b10-9+/t24-/m1/s1
InChIKeyCDTSRCCMWKULDP-HBRDYDSTSA-N
XLogP6.37
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165284238
2-amino-3-[[3-[(Z)-hexacos-15-enoxy]-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165294342
2-amino-3-[[2-decanoyloxy-3-[(Z)-heptadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165189950
2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165190268
2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
CID 165332076
2-amino-3-[[3-hexacosoxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165330066
(2S)-2-amino-3-[[(2R)-3-hexadecoxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52926095
2-amino-3-[[2-heptadecanoyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165260958
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid
CID 52926149
2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165180902
2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165314809
2-amino-3-[hydroxy-[2-[(Z)-nonadec-9-enoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxypropanoic acid
CID 165238130

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid (CID 71618628) is (2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCC/C=C/CCCCCCCOCCCCCOP(=O)(O)OC[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is CDTSRCCMWKULDP-HBRDYDSTSA-N. The full InChI is InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-31-21-18-16-19-22-32-34(29,30)33-23-24(26)25(27)28/h9-10,24H,2-8,11-23,26H2,1H3,(H,27,28)(H,29,30)/b10-9+/t24-/m1/s1.
What are the key properties of (2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid?
(2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 507.65 g/mol, XLogP of 6.37, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[5-[(E)-heptadec-8-enoxy]pentoxy-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 71618628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).