1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate

C11H18NO6P — CID 90421590

IUPAC1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate
SMILESC=C(C)C(=O)N(CC(C)OP(=O)(O)O)C(=O)C(=C)C
InChIInChI=1S/C11H18NO6P/c1-7(2)10(13)12(11(14)8(3)4)6-9(5)18-19(15,16)17/h9H,1,3,6H2,2,4-5H3,(H2,15,16,17)
InChIKeyZSCDHRCIFVPCIP-UHFFFAOYSA-N
MW291.24 g/mol
LogP0.99
Rot. Bonds6

About 1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate

1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate (PubChem CID 90421590) has the molecular formula C11H18NO6P and a molecular weight of 291.24 g/mol. Its IUPAC name is 1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate
PubChem CID90421590
Molecular FormulaC11H18NO6P
Molecular Weight291.24 g/mol
Exact Mass291.09
IUPAC Name1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate
SMILESC=C(C)C(=O)N(CC(C)OP(=O)(O)O)C(=O)C(=C)C
InChIInChI=1S/C11H18NO6P/c1-7(2)10(13)12(11(14)8(3)4)6-9(5)18-19(15,16)17/h9H,1,3,6H2,2,4-5H3,(H2,15,16,17)
InChIKeyZSCDHRCIFVPCIP-UHFFFAOYSA-N
XLogP0.99
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate?
The IUPAC name of 1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate (CID 90421590) is 1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate?
The canonical SMILES for 1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate is C=C(C)C(=O)N(CC(C)OP(=O)(O)O)C(=O)C(=C)C.
What is the InChIKey of 1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate?
The InChIKey is ZSCDHRCIFVPCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO6P/c1-7(2)10(13)12(11(14)8(3)4)6-9(5)18-19(15,16)17/h9H,1,3,6H2,2,4-5H3,(H2,15,16,17).
What are the key properties of 1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate?
1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate has a molecular weight of 291.24 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate is sourced from PubChem (CID 90421590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).