(2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid

C24H48NO9P — CID 20843300

IUPAC(2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CN[C@@H](COP(=O)(O)O)C(=O)O
InChIInChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)33-19-21(26)18-25-22(24(28)29)20-34-35(30,31)32/h21-22,25-26H,2-20H2,1H3,(H,28,29)(H2,30,31,32)/t21?,22-/m0/s1
InChIKeyBABVVODXXRROPF-KEKNWZKVSA-N
MW525.62 g/mol
LogP4.30
Rot. Bonds25

About (2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid

(2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid (PubChem CID 20843300) has the molecular formula C24H48NO9P and a molecular weight of 525.62 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid
PubChem CID20843300
Molecular FormulaC24H48NO9P
Molecular Weight525.62 g/mol
Exact Mass525.31
IUPAC Name(2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CN[C@@H](COP(=O)(O)O)C(=O)O
InChIInChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)33-19-21(26)18-25-22(24(28)29)20-34-35(30,31)32/h21-22,25-26H,2-20H2,1H3,(H,28,29)(H2,30,31,32)/t21?,22-/m0/s1
InChIKeyBABVVODXXRROPF-KEKNWZKVSA-N
XLogP4.30
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.30
H-Bond Donors ≤ 55
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-(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
2-acetamido-3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165272232
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
2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165233619

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid?
The IUPAC name of (2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid (CID 20843300) is (2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid?
The canonical SMILES for (2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(O)CN[C@@H](COP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid?
The InChIKey is BABVVODXXRROPF-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)33-19-21(26)18-25-22(24(28)29)20-34-35(30,31)32/h21-22,25-26H,2-20H2,1H3,(H,28,29)(H2,30,31,32)/t21?,22-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid?
(2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid has a molecular weight of 525.62 g/mol, XLogP of 4.30, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxy-3-octadecanoyloxypropyl)amino]-3-phosphonooxypropanoic acid is sourced from PubChem (CID 20843300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).