(2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid

C22H46NO8P — CID 22865319

IUPAC(2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCOC[C@H](CO)OP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C22H46NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-18-20(17-24)31-32(27,28)30-19-21(23)22(25)26/h20-21,24H,2-19,23H2,1H3,(H,25,26)(H,27,28)/t20-,21-/m0/s1
InChIKeyRHUJIIKRMHGHLI-SFTDATJTSA-N
MW483.58 g/mol
LogP4.39
Rot. Bonds24

About (2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 22865319) has the molecular formula C22H46NO8P and a molecular weight of 483.58 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
PubChem CID22865319
Molecular FormulaC22H46NO8P
Molecular Weight483.58 g/mol
Exact Mass483.30
IUPAC Name(2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCOC[C@H](CO)OP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C22H46NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-18-20(17-24)31-32(27,28)30-19-21(23)22(25)26/h20-21,24H,2-19,23H2,1H3,(H,25,26)(H,27,28)/t20-,21-/m0/s1
InChIKeyRHUJIIKRMHGHLI-SFTDATJTSA-N
XLogP4.39
TPSA148.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-amino-3-[(2-decanoyloxy-3-tetradecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165243652
2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165324221
(2S)-2-amino-3-[hydroxy-[(2R)-3-octadecoxy-2-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 52926111
2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165181627
2-amino-3-[(3-dodecoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165271039
2-amino-3-[(3-hexacosoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165320184
2-amino-3-[hydroxy-(2-tridecanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165226614
2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165297342
2-amino-3-[hydroxy-(3-tetradecoxy-2-tricosanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165280058
2-amino-3-[(2-decanoyloxy-3-hexacosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165227427
2-amino-3-[hydroxy-(2-nonadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxypropanoic acid
CID 165202439
2-amino-3-[hydroxy-(2-tetradecanoyloxy-3-tetradecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165293648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid (CID 22865319) is (2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCOC[C@H](CO)OP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is RHUJIIKRMHGHLI-SFTDATJTSA-N. The full InChI is InChI=1S/C22H46NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-18-20(17-24)31-32(27,28)30-19-21(23)22(25)26/h20-21,24H,2-19,23H2,1H3,(H,25,26)(H,27,28)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 483.58 g/mol, XLogP of 4.39, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 22865319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).