(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C37H72NO10P — CID 52926018

IUPAC(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(39)45-30-33(31-46-49(43,44)47-32-34(38)37(41)42)48-36(40)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34H,3-32,38H2,1-2H3,(H,41,42)(H,43,44)/t33-,34+/m1/s1
InChIKeyOSEFRZRPEBUZHM-NOCHOARKSA-N
MW721.95 g/mol
LogP9.56
Rot. Bonds37

About (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 52926018) has the molecular formula C37H72NO10P and a molecular weight of 721.95 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID52926018
Molecular FormulaC37H72NO10P
Molecular Weight721.95 g/mol
Exact Mass721.49
IUPAC Name(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(39)45-30-33(31-46-49(43,44)47-32-34(38)37(41)42)48-36(40)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34H,3-32,38H2,1-2H3,(H,41,42)(H,43,44)/t33-,34+/m1/s1
InChIKeyOSEFRZRPEBUZHM-NOCHOARKSA-N
XLogP9.56
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.95
LogP ≤ 59.56
H-Bond Donors ≤ 53
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

(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 (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 52926018) is (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is OSEFRZRPEBUZHM-NOCHOARKSA-N. The full InChI is InChI=1S/C37H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(39)45-30-33(31-46-49(43,44)47-32-34(38)37(41)42)48-36(40)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34H,3-32,38H2,1-2H3,(H,41,42)(H,43,44)/t33-,34+/m1/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 721.95 g/mol, XLogP of 9.56, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 52926018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).