(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C34H66NO10P — CID 52926049

IUPAC(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C34H66NO10P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(37)45-30(28-43-46(40,41)44-29-31(35)34(38)39)27-42-32(36)25-23-21-19-17-12-10-8-6-4-2/h30-31H,3-29,35H2,1-2H3,(H,38,39)(H,40,41)/t30-,31+/m1/s1
InChIKeyRASGSBWFARVWKN-JSOSNVBQSA-N
MW679.87 g/mol
LogP8.39
Rot. Bonds34

About (2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 52926049) has the molecular formula C34H66NO10P and a molecular weight of 679.87 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID52926049
Molecular FormulaC34H66NO10P
Molecular Weight679.87 g/mol
Exact Mass679.44
IUPAC Name(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C34H66NO10P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(37)45-30(28-43-46(40,41)44-29-31(35)34(38)39)27-42-32(36)25-23-21-19-17-12-10-8-6-4-2/h30-31H,3-29,35H2,1-2H3,(H,38,39)(H,40,41)/t30-,31+/m1/s1
InChIKeyRASGSBWFARVWKN-JSOSNVBQSA-N
XLogP8.39
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.87
LogP ≤ 58.39
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'}

Analyze (2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]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

(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-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 52926049) is (2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is RASGSBWFARVWKN-JSOSNVBQSA-N. The full InChI is InChI=1S/C34H66NO10P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(37)45-30(28-43-46(40,41)44-29-31(35)34(38)39)27-42-32(36)25-23-21-19-17-12-10-8-6-4-2/h30-31H,3-29,35H2,1-2H3,(H,38,39)(H,40,41)/t30-,31+/m1/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 679.87 g/mol, XLogP of 8.39, 34 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-dodecanoyloxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 52926049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).