2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid

C15H32NO6P — CID 89397790

IUPAC2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid
SMILESCCOP(=O)(OCC)C(CC)N(OC(C)(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C15H32NO6P/c1-9-12(23(19,20-10-2)21-11-3)16(14(4,5)6)22-15(7,8)13(17)18/h12H,9-11H2,1-8H3,(H,17,18)
InChIKeyRPDHOWHAIUBXDJ-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.88
Rot. Bonds10

About 2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid

2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid (PubChem CID 89397790) has the molecular formula C15H32NO6P and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid
PubChem CID89397790
Molecular FormulaC15H32NO6P
Molecular Weight353.40 g/mol
Exact Mass353.20
IUPAC Name2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid
SMILESCCOP(=O)(OCC)C(CC)N(OC(C)(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C15H32NO6P/c1-9-12(23(19,20-10-2)21-11-3)16(14(4,5)6)22-15(7,8)13(17)18/h12H,9-11H2,1-8H3,(H,17,18)
InChIKeyRPDHOWHAIUBXDJ-UHFFFAOYSA-N
XLogP3.88
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
CID 11407007
2-[tert-butyl(dipropoxyphosphoryl)amino]oxy-2-methylpropanoic acid
CID 24938426
undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
CID 102290558
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
butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 102071689
CID 102573066
CID 102573066
CID 102049156
CID 102049156
CID 10935280
CID 10935280
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
2,5-bis(diethoxyphosphoryl)hexanedioic acid
CID 54116909
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid (CID 89397790) is 2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid is CCOP(=O)(OCC)C(CC)N(OC(C)(C)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid?
The InChIKey is RPDHOWHAIUBXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32NO6P/c1-9-12(23(19,20-10-2)21-11-3)16(14(4,5)6)22-15(7,8)13(17)18/h12H,9-11H2,1-8H3,(H,17,18).
What are the key properties of 2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid?
2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid has a molecular weight of 353.40 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(1-diethoxyphosphorylpropyl)amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 89397790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).