[2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid

C9H18NO5P — CID 88935164

IUPAC[2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid
SMILESC=CC(=O)NC(C)(C)CC(C)(O)P(=O)(O)O
InChIInChI=1S/C9H18NO5P/c1-5-7(11)10-8(2,3)6-9(4,12)16(13,14)15/h5,12H,1,6H2,2-4H3,(H,10,11)(H2,13,14,15)
InChIKeyJDINRNMTYFAVGF-UHFFFAOYSA-N
MW251.22 g/mol
LogP0.34
Rot. Bonds5

About [2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid

[2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid (PubChem CID 88935164) has the molecular formula C9H18NO5P and a molecular weight of 251.22 g/mol. Its IUPAC name is [2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid
PubChem CID88935164
Molecular FormulaC9H18NO5P
Molecular Weight251.22 g/mol
Exact Mass251.09
IUPAC Name[2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid
SMILESC=CC(=O)NC(C)(C)CC(C)(O)P(=O)(O)O
InChIInChI=1S/C9H18NO5P/c1-5-7(11)10-8(2,3)6-9(4,12)16(13,14)15/h5,12H,1,6H2,2-4H3,(H,10,11)(H2,13,14,15)
InChIKeyJDINRNMTYFAVGF-UHFFFAOYSA-N
XLogP0.34
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 [2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid?
The IUPAC name of [2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid (CID 88935164) is [2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid.
What is the SMILES notation for [2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid?
The canonical SMILES for [2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid is C=CC(=O)NC(C)(C)CC(C)(O)P(=O)(O)O.
What is the InChIKey of [2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid?
The InChIKey is JDINRNMTYFAVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO5P/c1-5-7(11)10-8(2,3)6-9(4,12)16(13,14)15/h5,12H,1,6H2,2-4H3,(H,10,11)(H2,13,14,15).
What are the key properties of [2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid?
[2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid has a molecular weight of 251.22 g/mol, XLogP of 0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid is sourced from PubChem (CID 88935164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).