disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate

C22H28NNa2O5P — CID 18339768

IUPACdisodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate
SMILESCCCCCCCC(=O)N[C@H](c1ccccc1)[C@@H](OP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C22H30NO5P.2Na/c1-2-3-4-5-12-17-20(24)23-21(18-13-8-6-9-14-18)22(28-29(25,26)27)19-15-10-7-11-16-19;;/h6-11,13-16,21-22H,2-5,12,17H2,1H3,(H,23,24)(H2,25,26,27);;/q;2*+1/p-2/t21-,22+;;/m1../s1
InChIKeyIUDLQIIDOAFMCN-ZZYOSWMOSA-L
MW463.42 g/mol
LogP-2.20
Rot. Bonds12

About disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate

disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate (PubChem CID 18339768) has the molecular formula C22H28NNa2O5P and a molecular weight of 463.42 g/mol. Its IUPAC name is disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate.

Molecular Properties

Compound Namedisodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate
PubChem CID18339768
Molecular FormulaC22H28NNa2O5P
Molecular Weight463.42 g/mol
Exact Mass463.15
IUPAC Namedisodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate
SMILESCCCCCCCC(=O)N[C@H](c1ccccc1)[C@@H](OP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C22H30NO5P.2Na/c1-2-3-4-5-12-17-20(24)23-21(18-13-8-6-9-14-18)22(28-29(25,26)27)19-15-10-7-11-16-19;;/h6-11,13-16,21-22H,2-5,12,17H2,1H3,(H,23,24)(H2,25,26,27);;/q;2*+1/p-2/t21-,22+;;/m1../s1
InChIKeyIUDLQIIDOAFMCN-ZZYOSWMOSA-L
XLogP-2.20
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 5-2.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate?
The IUPAC name of disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate (CID 18339768) is disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate.
What is the SMILES notation for disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate?
The canonical SMILES for disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate is CCCCCCCC(=O)N[C@H](c1ccccc1)[C@@H](OP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate?
The InChIKey is IUDLQIIDOAFMCN-ZZYOSWMOSA-L. The full InChI is InChI=1S/C22H30NO5P.2Na/c1-2-3-4-5-12-17-20(24)23-21(18-13-8-6-9-14-18)22(28-29(25,26)27)19-15-10-7-11-16-19;;/h6-11,13-16,21-22H,2-5,12,17H2,1H3,(H,23,24)(H2,25,26,27);;/q;2*+1/p-2/t21-,22+;;/m1../s1.
What are the key properties of disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate?
disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate has a molecular weight of 463.42 g/mol, XLogP of -2.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate is sourced from PubChem (CID 18339768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).