(2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C50H96NO10P — CID 134753368

IUPAC(2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C50H96NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49(53)61-46(44-59-62(56,57)60-45-47(51)50(54)55)43-58-48(52)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h34,36,46-47H,3-33,35,37-45,51H2,1-2H3,(H,54,55)(H,56,57)/b36-34+/t46-,47-/m0/s1
InChIKeyNRFKYZJANLACNM-HKVMQSSGSA-N
MW902.29 g/mol
LogP14.41
Rot. Bonds49

About (2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134753368) has the molecular formula C50H96NO10P and a molecular weight of 902.29 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID134753368
Molecular FormulaC50H96NO10P
Molecular Weight902.29 g/mol
Exact Mass901.68
IUPAC Name(2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C50H96NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49(53)61-46(44-59-62(56,57)60-45-47(51)50(54)55)43-58-48(52)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h34,36,46-47H,3-33,35,37-45,51H2,1-2H3,(H,54,55)(H,56,57)/b36-34+/t46-,47-/m0/s1
InChIKeyNRFKYZJANLACNM-HKVMQSSGSA-N
XLogP14.41
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.29
LogP ≤ 514.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134730083
(2S)-2-amino-3-[[(2R)-2-heptadecanoyloxy-3-[(E)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134756687
2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138172073
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134783997
(2S)-2-amino-3-[[(2S)-3-hexacosanoyloxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134755588
2-amino-3-[hydroxy-[2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 138314998
(2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134719059
(2S)-2-amino-3-[[(2R)-3-[(E)-docos-13-enoyl]oxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134779147
2-amino-3-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 25245395
(2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134780683
2-amino-3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138141358
2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138291117

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134753368) is (2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is NRFKYZJANLACNM-HKVMQSSGSA-N. The full InChI is InChI=1S/C50H96NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49(53)61-46(44-59-62(56,57)60-45-47(51)50(54)55)43-58-48(52)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h34,36,46-47H,3-33,35,37-45,51H2,1-2H3,(H,54,55)(H,56,57)/b36-34+/t46-,47-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 902.29 g/mol, XLogP of 14.41, 49 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134753368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).