disodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate

C14H20NNa2O5P — CID 18339808

IUPACdisodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate
SMILESCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C14H22NO5P.2Na/c1-2-3-5-10-14(16)15-13(11-20-21(17,18)19)12-8-6-4-7-9-12;;/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,15,16)(H2,17,18,19);;/q;2*+1/p-2/t13-;;/m0../s1
InChIKeyPSJANWGBUFKBNU-GXKRWWSZSA-L
MW359.27 g/mol
LogP-4.72
Rot. Bonds9

About disodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate

disodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate (PubChem CID 18339808) has the molecular formula C14H20NNa2O5P and a molecular weight of 359.27 g/mol. Its IUPAC name is disodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate
PubChem CID18339808
Molecular FormulaC14H20NNa2O5P
Molecular Weight359.27 g/mol
Exact Mass359.09
IUPAC Namedisodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate
SMILESCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C14H22NO5P.2Na/c1-2-3-5-10-14(16)15-13(11-20-21(17,18)19)12-8-6-4-7-9-12;;/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,15,16)(H2,17,18,19);;/q;2*+1/p-2/t13-;;/m0../s1
InChIKeyPSJANWGBUFKBNU-GXKRWWSZSA-L
XLogP-4.72
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 5-4.72
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;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate?
The IUPAC name of disodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate (CID 18339808) is disodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate.
What is the SMILES notation for disodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate?
The canonical SMILES for disodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate is CCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate?
The InChIKey is PSJANWGBUFKBNU-GXKRWWSZSA-L. The full InChI is InChI=1S/C14H22NO5P.2Na/c1-2-3-5-10-14(16)15-13(11-20-21(17,18)19)12-8-6-4-7-9-12;;/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,15,16)(H2,17,18,19);;/q;2*+1/p-2/t13-;;/m0../s1.
What are the key properties of disodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate?
disodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate has a molecular weight of 359.27 g/mol, XLogP of -4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R)-2-(hexanoylamino)-2-phenylethyl] phosphate is sourced from PubChem (CID 18339808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).