4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid

C17H26NO6P — CID 40543814

IUPAC4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid
SMILESC[C@@H](O[P@](C)(=O)Oc1ccc(NC(=O)CCC(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C17H26NO6P/c1-12(17(2,3)4)23-25(5,22)24-14-8-6-13(7-9-14)18-15(19)10-11-16(20)21/h6-9,12H,10-11H2,1-5H3,(H,18,19)(H,20,21)/t12-,25+/m1/s1
InChIKeyNWUFPMJLZOWRPY-YDBLSZJJSA-N
MW371.37 g/mol
LogP4.14
Rot. Bonds8

About 4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid

4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid (PubChem CID 40543814) has the molecular formula C17H26NO6P and a molecular weight of 371.37 g/mol. Its IUPAC name is 4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid
PubChem CID40543814
Molecular FormulaC17H26NO6P
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Name4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid
SMILESC[C@@H](O[P@](C)(=O)Oc1ccc(NC(=O)CCC(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C17H26NO6P/c1-12(17(2,3)4)23-25(5,22)24-14-8-6-13(7-9-14)18-15(19)10-11-16(20)21/h6-9,12H,10-11H2,1-5H3,(H,18,19)(H,20,21)/t12-,25+/m1/s1
InChIKeyNWUFPMJLZOWRPY-YDBLSZJJSA-N
XLogP4.14
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid (CID 40543814) is 4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid is C[C@@H](O[P@](C)(=O)Oc1ccc(NC(=O)CCC(=O)O)cc1)C(C)(C)C.
What is the InChIKey of 4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid?
The InChIKey is NWUFPMJLZOWRPY-YDBLSZJJSA-N. The full InChI is InChI=1S/C17H26NO6P/c1-12(17(2,3)4)23-25(5,22)24-14-8-6-13(7-9-14)18-15(19)10-11-16(20)21/h6-9,12H,10-11H2,1-5H3,(H,18,19)(H,20,21)/t12-,25+/m1/s1.
What are the key properties of 4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid?
4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid has a molecular weight of 371.37 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2R)-3,3-dimethylbutan-2-yl]oxy-methylphosphoryl]oxyanilino]-4-oxobutanoic acid is sourced from PubChem (CID 40543814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).