disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate

C17H26NNa2O6P — CID 59924163

IUPACdisodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
SMILESCCCCCCCC(=O)N[C@H](c1ccccc1)[C@H](CO)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C17H28NO6P.2Na/c1-2-3-4-5-9-12-16(20)18-17(14-10-7-6-8-11-14)15(13-19)24-25(21,22)23;;/h6-8,10-11,15,17,19H,2-5,9,12-13H2,1H3,(H,18,20)(H2,21,22,23);;/q;2*+1/p-2/t15-,17+;;/m0../s1
InChIKeyKROGFWUFGQXOCY-WUGUAYAESA-L
MW417.35 g/mol
LogP-4.58
Rot. Bonds12

About disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate

disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate (PubChem CID 59924163) has the molecular formula C17H26NNa2O6P and a molecular weight of 417.35 g/mol. Its IUPAC name is disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate.

Molecular Properties

Compound Namedisodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
PubChem CID59924163
Molecular FormulaC17H26NNa2O6P
Molecular Weight417.35 g/mol
Exact Mass417.13
IUPAC Namedisodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
SMILESCCCCCCCC(=O)N[C@H](c1ccccc1)[C@H](CO)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C17H28NO6P.2Na/c1-2-3-4-5-9-12-16(20)18-17(14-10-7-6-8-11-14)15(13-19)24-25(21,22)23;;/h6-8,10-11,15,17,19H,2-5,9,12-13H2,1H3,(H,18,20)(H2,21,22,23);;/q;2*+1/p-2/t15-,17+;;/m0../s1
InChIKeyKROGFWUFGQXOCY-WUGUAYAESA-L
XLogP-4.58
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 5-4.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
CID 91392818
disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate
CID 18339738
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate
CID 163648636
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
N-(2-chloro-1-phenylethyl)octanamide
CID 113272309
hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium
CID 57123775
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081

Frequently Asked Questions

What is the IUPAC name of disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate?
The IUPAC name of disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate (CID 59924163) is disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate.
What is the SMILES notation for disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate?
The canonical SMILES for disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate is CCCCCCCC(=O)N[C@H](c1ccccc1)[C@H](CO)OP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate?
The InChIKey is KROGFWUFGQXOCY-WUGUAYAESA-L. The full InChI is InChI=1S/C17H28NO6P.2Na/c1-2-3-4-5-9-12-16(20)18-17(14-10-7-6-8-11-14)15(13-19)24-25(21,22)23;;/h6-8,10-11,15,17,19H,2-5,9,12-13H2,1H3,(H,18,20)(H2,21,22,23);;/q;2*+1/p-2/t15-,17+;;/m0../s1.
What are the key properties of disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate?
disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate has a molecular weight of 417.35 g/mol, XLogP of -4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate is sourced from PubChem (CID 59924163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).