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

C17H26NNa2O5P — CID 18339779

IUPACdisodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate
SMILESCCCCCCC(C)C(=O)N[C@@H](COP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C17H28NO5P.2Na/c1-3-4-5-7-10-14(2)17(19)18-16(13-23-24(20,21)22)15-11-8-6-9-12-15;;/h6,8-9,11-12,14,16H,3-5,7,10,13H2,1-2H3,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2/t14?,16-;;/m0../s1
InChIKeyHFGFKKWKYVXSKC-ROEXULCBSA-L
MW401.35 g/mol
LogP-3.70
Rot. Bonds11

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

disodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate (PubChem CID 18339779) has the molecular formula C17H26NNa2O5P and a molecular weight of 401.35 g/mol. Its IUPAC name is disodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate
PubChem CID18339779
Molecular FormulaC17H26NNa2O5P
Molecular Weight401.35 g/mol
Exact Mass401.13
IUPAC Namedisodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate
SMILESCCCCCCC(C)C(=O)N[C@@H](COP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C17H28NO5P.2Na/c1-3-4-5-7-10-14(2)17(19)18-16(13-23-24(20,21)22)15-11-8-6-9-12-15;;/h6,8-9,11-12,14,16H,3-5,7,10,13H2,1-2H3,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2/t14?,16-;;/m0../s1
InChIKeyHFGFKKWKYVXSKC-ROEXULCBSA-L
XLogP-3.70
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 ≤ 5-3.70
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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Related Compounds

Amide, 17c
CID 44263413
Phosphoric acid mono-(2-hexadecanoylamino-3-phenyl-propyl) ester
CID 15667290
disodium;[(2S)-2-(octanoylamino)-2-phenylethyl] phosphate
CID 9952176
disodium;[(1R,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
CID 18339728
disodium;[(1R,2R)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate
CID 18339730
disodium;[(1S,2R)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
CID 18339734
disodium;[(1R,2S)-1-(octanoylamino)-2,3-dihydro-1H-inden-2-yl] phosphate
CID 18339736
disodium;[(1R,2S)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
CID 18339746
disodium;[(1S,2R)-2-(octanoylamino)-1,2-diphenylethyl] phosphate
CID 18339768
disodium;[(1S,2S)-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
CID 18339771
disodium;[(2R)-2-(2,2-dimethyloctanoylamino)-2-phenylethyl] phosphate
CID 18339775
disodium;[(2R)-2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate
CID 18339790

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate?
The IUPAC name of disodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate (CID 18339779) is disodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate.
What is the SMILES notation for disodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate?
The canonical SMILES for disodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate is CCCCCCC(C)C(=O)N[C@@H](COP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate?
The InChIKey is HFGFKKWKYVXSKC-ROEXULCBSA-L. The full InChI is InChI=1S/C17H28NO5P.2Na/c1-3-4-5-7-10-14(2)17(19)18-16(13-23-24(20,21)22)15-11-8-6-9-12-15;;/h6,8-9,11-12,14,16H,3-5,7,10,13H2,1-2H3,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2/t14?,16-;;/m0../s1.
What are the key properties of disodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate?
disodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate has a molecular weight of 401.35 g/mol, XLogP of -3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R)-2-(2-methyloctanoylamino)-2-phenylethyl] phosphate is sourced from PubChem (CID 18339779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).