disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate

C18H28NNa2O6P — CID 18339738

IUPACdisodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate
SMILESCCCCCCCC(=O)N[C@@H](c1cccc(OC)c1)[C@@H](C)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C18H30NO6P.2Na/c1-4-5-6-7-8-12-17(20)19-18(14(2)25-26(21,22)23)15-10-9-11-16(13-15)24-3;;/h9-11,13-14,18H,4-8,12H2,1-3H3,(H,19,20)(H2,21,22,23);;/q;2*+1/p-2/t14-,18-;;/m1../s1
InChIKeyIDUNDOJCZNPVOI-ROIBWGDASA-L
MW431.38 g/mol
LogP-3.55
Rot. Bonds12

About disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate

disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate (PubChem CID 18339738) has the molecular formula C18H28NNa2O6P and a molecular weight of 431.38 g/mol. Its IUPAC name is disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate.

Molecular Properties

Compound Namedisodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate
PubChem CID18339738
Molecular FormulaC18H28NNa2O6P
Molecular Weight431.38 g/mol
Exact Mass431.14
IUPAC Namedisodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate
SMILESCCCCCCCC(=O)N[C@@H](c1cccc(OC)c1)[C@@H](C)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C18H30NO6P.2Na/c1-4-5-6-7-8-12-17(20)19-18(14(2)25-26(21,22)23)15-10-9-11-16(13-15)24-3;;/h9-11,13-14,18H,4-8,12H2,1-3H3,(H,19,20)(H2,21,22,23);;/q;2*+1/p-2/t14-,18-;;/m1../s1
InChIKeyIDUNDOJCZNPVOI-ROIBWGDASA-L
XLogP-3.55
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 5-3.55
H-Bond Donors ≤ 51
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

[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 10090720
ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
CID 91392818
disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
CID 59924163
N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 40636094
disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate
CID 18378198
3-methoxy-N-octadecanoylbenzamide
CID 142668969
2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
CID 112508886
(5S)-5-(3-methoxyphenyl)undecan-6-one
CID 124675003
2-(3-methoxyphenyl)hexan-3-one
CID 83047977
ethyl 2-(3-methoxyphenyl)-3-oxooctanoate
CID 54216163
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
(Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide
CID 58788007

Frequently Asked Questions

What is the IUPAC name of disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate?
The IUPAC name of disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate (CID 18339738) is disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate.
What is the SMILES notation for disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate?
The canonical SMILES for disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate is CCCCCCCC(=O)N[C@@H](c1cccc(OC)c1)[C@@H](C)OP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate?
The InChIKey is IDUNDOJCZNPVOI-ROIBWGDASA-L. The full InChI is InChI=1S/C18H30NO6P.2Na/c1-4-5-6-7-8-12-17(20)19-18(14(2)25-26(21,22)23)15-10-9-11-16(13-15)24-3;;/h9-11,13-14,18H,4-8,12H2,1-3H3,(H,19,20)(H2,21,22,23);;/q;2*+1/p-2/t14-,18-;;/m1../s1.
What are the key properties of disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate?
disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate has a molecular weight of 431.38 g/mol, XLogP of -3.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate is sourced from PubChem (CID 18339738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).