(2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid

C25H50NO9P — CID 10347213

IUPAC(2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCCC(=O)CCCCCCCCCCCOCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC
InChIInChI=1S/C25H50NO9P/c1-3-4-5-13-16-22(27)17-14-11-9-7-6-8-10-12-15-18-33-19-23(32-2)20-34-36(30,31)35-21-24(26)25(28)29/h23-24H,3-21,26H2,1-2H3,(H,28,29)(H,30,31)/t23?,24-/m0/s1
InChIKeyPPLQIPUZWHVHQQ-CGAIIQECSA-N
MW539.65 g/mol
LogP5.00
Rot. Bonds27

About (2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid (PubChem CID 10347213) has the molecular formula C25H50NO9P and a molecular weight of 539.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid
PubChem CID10347213
Molecular FormulaC25H50NO9P
Molecular Weight539.65 g/mol
Exact Mass539.32
IUPAC Name(2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCCC(=O)CCCCCCCCCCCOCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC
InChIInChI=1S/C25H50NO9P/c1-3-4-5-13-16-22(27)17-14-11-9-7-6-8-10-12-15-18-33-19-23(32-2)20-34-36(30,31)35-21-24(26)25(28)29/h23-24H,3-21,26H2,1-2H3,(H,28,29)(H,30,31)/t23?,24-/m0/s1
InChIKeyPPLQIPUZWHVHQQ-CGAIIQECSA-N
XLogP5.00
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid (CID 10347213) is (2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid is CCCCCCC(=O)CCCCCCCCCCCOCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC.
What is the InChIKey of (2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid?
The InChIKey is PPLQIPUZWHVHQQ-CGAIIQECSA-N. The full InChI is InChI=1S/C25H50NO9P/c1-3-4-5-13-16-22(27)17-14-11-9-7-6-8-10-12-15-18-33-19-23(32-2)20-34-36(30,31)35-21-24(26)25(28)29/h23-24H,3-21,26H2,1-2H3,(H,28,29)(H,30,31)/t23?,24-/m0/s1.
What are the key properties of (2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid has a molecular weight of 539.65 g/mol, XLogP of 5.00, 27 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 10347213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).