2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

C29H56NO10P — CID 133036494

IUPAC2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C29H56NO10P/c1-3-5-7-9-11-13-15-17-19-21-28(32)40-25(23-38-41(35,36)39-24-26(30)29(33)34)22-37-27(31)20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,30H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyZNJHNGRJNNRRBN-UHFFFAOYSA-N
MW609.74 g/mol
LogP6.44
Rot. Bonds29

About 2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 133036494) has the molecular formula C29H56NO10P and a molecular weight of 609.74 g/mol. Its IUPAC name is 2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
PubChem CID133036494
Molecular FormulaC29H56NO10P
Molecular Weight609.74 g/mol
Exact Mass609.36
IUPAC Name2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C29H56NO10P/c1-3-5-7-9-11-13-15-17-19-21-28(32)40-25(23-38-41(35,36)39-24-26(30)29(33)34)22-37-27(31)20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,30H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyZNJHNGRJNNRRBN-UHFFFAOYSA-N
XLogP6.44
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 56.44
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 2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (CID 133036494) is 2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is ZNJHNGRJNNRRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56NO10P/c1-3-5-7-9-11-13-15-17-19-21-28(32)40-25(23-38-41(35,36)39-24-26(30)29(33)34)22-37-27(31)20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,30H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 609.74 g/mol, XLogP of 6.44, 29 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-dodecanoyloxy-3-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 133036494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).