disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate

C17H26NNa2O5P — CID 18339728

IUPACdisodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
SMILESCCCCCCCC(=O)N[C@H](c1ccccc1)[C@@H](C)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C17H28NO5P.2Na/c1-3-4-5-6-10-13-16(19)18-17(14(2)23-24(20,21)22)15-11-8-7-9-12-15;;/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2/t14-,17+;;/m1../s1
InChIKeyOSNJITGINGKOSX-YSEASCLGSA-L
MW401.35 g/mol
LogP-3.55
Rot. Bonds11

About disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate

disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate (PubChem CID 18339728) has the molecular formula C17H26NNa2O5P and a molecular weight of 401.35 g/mol. Its IUPAC name is disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate.

Molecular Properties

Compound Namedisodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
PubChem CID18339728
Molecular FormulaC17H26NNa2O5P
Molecular Weight401.35 g/mol
Exact Mass401.13
IUPAC Namedisodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
SMILESCCCCCCCC(=O)N[C@H](c1ccccc1)[C@@H](C)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C17H28NO5P.2Na/c1-3-4-5-6-10-13-16(19)18-17(14(2)23-24(20,21)22)15-11-8-7-9-12-15;;/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2/t14-,17+;;/m1../s1
InChIKeyOSNJITGINGKOSX-YSEASCLGSA-L
XLogP-3.55
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 5-3.55
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;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate?
The IUPAC name of disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate (CID 18339728) is disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate.
What is the SMILES notation for disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate?
The canonical SMILES for disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate is CCCCCCCC(=O)N[C@H](c1ccccc1)[C@@H](C)OP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate?
The InChIKey is OSNJITGINGKOSX-YSEASCLGSA-L. The full InChI is InChI=1S/C17H28NO5P.2Na/c1-3-4-5-6-10-13-16(19)18-17(14(2)23-24(20,21)22)15-11-8-7-9-12-15;;/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2/t14-,17+;;/m1../s1.
What are the key properties of disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate?
disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate has a molecular weight of 401.35 g/mol, XLogP of -3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate is sourced from PubChem (CID 18339728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).