2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid

C28H54NO10P — CID 165214481

IUPAC2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCC)C(=O)O
InChIInChI=1S/C28H54NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-27(32)37-21-24(30)22-38-40(35,36)39-23-25(28(33)34)29-26(31)19-17-8-6-4-2/h24-25,30H,3-23H2,1-2H3,(H,29,31)(H,33,34)(H,35,36)
InChIKeyGEQLBLJFCLMIOC-UHFFFAOYSA-N
MW595.71 g/mol
LogP5.66
Rot. Bonds28

About 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid

2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 165214481) has the molecular formula C28H54NO10P and a molecular weight of 595.71 g/mol. Its IUPAC name is 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
PubChem CID165214481
Molecular FormulaC28H54NO10P
Molecular Weight595.71 g/mol
Exact Mass595.35
IUPAC Name2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCC)C(=O)O
InChIInChI=1S/C28H54NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-27(32)37-21-24(30)22-38-40(35,36)39-23-25(28(33)34)29-26(31)19-17-8-6-4-2/h24-25,30H,3-23H2,1-2H3,(H,29,31)(H,33,34)(H,35,36)
InChIKeyGEQLBLJFCLMIOC-UHFFFAOYSA-N
XLogP5.66
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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
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
3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-(undecanoylamino)propanoic acid
CID 165263524
3-[hydroxy-(2-hydroxy-3-tricosanoyloxypropoxy)phosphoryl]oxy-2-(octadecanoylamino)propanoic acid
CID 165252642

Frequently Asked Questions

What is the IUPAC name of 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The IUPAC name of 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid (CID 165214481) is 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCC)C(=O)O.
What is the InChIKey of 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The InChIKey is GEQLBLJFCLMIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54NO10P/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-27(32)37-21-24(30)22-38-40(35,36)39-23-25(28(33)34)29-26(31)19-17-8-6-4-2/h24-25,30H,3-23H2,1-2H3,(H,29,31)(H,33,34)(H,35,36).
What are the key properties of 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 595.71 g/mol, XLogP of 5.66, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165214481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).