sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate

C17H35NNaO6P — CID 11407007

IUPACsodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
SMILESCCOP(=O)(OCC)C(N(OC(C)(C)C(=O)[O-])C(C)(C)C)C(C)(C)C.[Na+]
InChIInChI=1S/C17H36NO6P.Na/c1-11-22-25(21,23-12-2)13(15(3,4)5)18(16(6,7)8)24-17(9,10)14(19)20;/h13H,11-12H2,1-10H3,(H,19,20);/q;+1/p-1
InChIKeyNGDZWCYRIDTFRC-UHFFFAOYSA-M
MW403.43 g/mol
LogP0.19
Rot. Bonds9

About sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate

sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate (PubChem CID 11407007) has the molecular formula C17H35NNaO6P and a molecular weight of 403.43 g/mol. Its IUPAC name is sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate.

Molecular Properties

Compound Namesodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
PubChem CID11407007
Molecular FormulaC17H35NNaO6P
Molecular Weight403.43 g/mol
Exact Mass403.21
IUPAC Namesodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
SMILESCCOP(=O)(OCC)C(N(OC(C)(C)C(=O)[O-])C(C)(C)C)C(C)(C)C.[Na+]
InChIInChI=1S/C17H36NO6P.Na/c1-11-22-25(21,23-12-2)13(15(3,4)5)18(16(6,7)8)24-17(9,10)14(19)20;/h13H,11-12H2,1-10H3,(H,19,20);/q;+1/p-1
InChIKeyNGDZWCYRIDTFRC-UHFFFAOYSA-M
XLogP0.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid
CID 89397790
undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
CID 102290558
butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 102071689
2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropan-2-yl formate;N-tert-butyl-N-(1-diethoxyphosphoryl-2,2-dimethylpropyl)hydroxylamine
CID 163621446
CID 10935280
CID 10935280
[3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 101073397
N-butyl-N-(1-diethoxyphosphoryl-2,2-dimethylpropyl)hydroxylamine
CID 23143931
N-tert-butyl-N-[1-[ethoxy(methoxy)phosphoryl]-2,2-dimethylpropyl]hydroxylamine
CID 20751673
N-tert-butyl-N-[1-[ethoxy(propan-2-yloxy)phosphoryl]-2,2-dimethylpropyl]hydroxylamine
CID 91262510
N-tert-butyl-N-[1-[ethoxy(methyliodanuidyloxy)phosphoryl]-2,2-dimethylpropyl]hydroxylamine
CID 163552966
5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid
CID 58338839
[(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate
CID 139092936

Frequently Asked Questions

What is the IUPAC name of sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate?
The IUPAC name of sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate (CID 11407007) is sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate.
What is the SMILES notation for sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate?
The canonical SMILES for sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate is CCOP(=O)(OCC)C(N(OC(C)(C)C(=O)[O-])C(C)(C)C)C(C)(C)C.[Na+].
What is the InChIKey of sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate?
The InChIKey is NGDZWCYRIDTFRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36NO6P.Na/c1-11-22-25(21,23-12-2)13(15(3,4)5)18(16(6,7)8)24-17(9,10)14(19)20;/h13H,11-12H2,1-10H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate?
sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate has a molecular weight of 403.43 g/mol, XLogP of 0.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate is sourced from PubChem (CID 11407007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).