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

C15H22NNa2O5P — CID 18339806

IUPACdisodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate
SMILESCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C15H24NO5P.2Na/c1-2-3-4-8-11-15(17)16-14(12-21-22(18,19)20)13-9-6-5-7-10-13;;/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,16,17)(H2,18,19,20);;/q;2*+1/p-2/t14-;;/m0../s1
InChIKeyQJGLANDLWKNGKO-UTLKBRERSA-L
MW373.30 g/mol
LogP-4.33
Rot. Bonds10

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

disodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate (PubChem CID 18339806) has the molecular formula C15H22NNa2O5P and a molecular weight of 373.30 g/mol. Its IUPAC name is disodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate
PubChem CID18339806
Molecular FormulaC15H22NNa2O5P
Molecular Weight373.30 g/mol
Exact Mass373.10
IUPAC Namedisodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate
SMILESCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C15H24NO5P.2Na/c1-2-3-4-8-11-15(17)16-14(12-21-22(18,19)20)13-9-6-5-7-10-13;;/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,16,17)(H2,18,19,20);;/q;2*+1/p-2/t14-;;/m0../s1
InChIKeyQJGLANDLWKNGKO-UTLKBRERSA-L
XLogP-4.33
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 5-4.33
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-(heptanoylamino)-2-phenylethyl] phosphate?
The IUPAC name of disodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate (CID 18339806) is disodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate.
What is the SMILES notation for disodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate?
The canonical SMILES for disodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate is CCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate?
The InChIKey is QJGLANDLWKNGKO-UTLKBRERSA-L. The full InChI is InChI=1S/C15H24NO5P.2Na/c1-2-3-4-8-11-15(17)16-14(12-21-22(18,19)20)13-9-6-5-7-10-13;;/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,16,17)(H2,18,19,20);;/q;2*+1/p-2/t14-;;/m0../s1.
What are the key properties of disodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate?
disodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate has a molecular weight of 373.30 g/mol, XLogP of -4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R)-2-(heptanoylamino)-2-phenylethyl] phosphate is sourced from PubChem (CID 18339806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).