[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid

C9H18NO4P — CID 87771282

IUPAC[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
SMILESC=C(C)C(=O)NC(C)(C)CCP(=O)(O)O
InChIInChI=1S/C9H18NO4P/c1-7(2)8(11)10-9(3,4)5-6-15(12,13)14/h1,5-6H2,2-4H3,(H,10,11)(H2,12,13,14)
InChIKeyFDSICZMOKMVNIA-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.03
Rot. Bonds5

About [3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid

[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid (PubChem CID 87771282) has the molecular formula C9H18NO4P and a molecular weight of 235.22 g/mol. Its IUPAC name is [3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid.

Molecular Properties

Compound Name[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
PubChem CID87771282
Molecular FormulaC9H18NO4P
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
SMILESC=C(C)C(=O)NC(C)(C)CCP(=O)(O)O
InChIInChI=1S/C9H18NO4P/c1-7(2)8(11)10-9(3,4)5-6-15(12,13)14/h1,5-6H2,2-4H3,(H,10,11)(H2,12,13,14)
InChIKeyFDSICZMOKMVNIA-UHFFFAOYSA-N
XLogP1.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid
CID 87404848
10-(2-methylprop-2-enoylamino)decylphosphonic acid
CID 18935053
magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)
CID 122612533
11-(2-methylprop-2-enoylamino)undecylphosphonic acid
CID 102486312
3,3-dimethylbutylphosphonic acid
CID 15402429
[3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium
CID 134926939
3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid
CID 87115726
N,2-dimethylprop-2-enamide;ethane
CID 142291054
dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride
CID 134927050
dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium
CID 134927068
2-amino-3-fluoro-2,3-dimethyl-5-phosphonopentanoic acid
CID 158798368
methyl-[(2-methylprop-2-enoylamino)methoxy]phosphinic acid
CID 90210674

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid?
The IUPAC name of [3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid (CID 87771282) is [3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid.
What is the SMILES notation for [3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid?
The canonical SMILES for [3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid is C=C(C)C(=O)NC(C)(C)CCP(=O)(O)O.
What is the InChIKey of [3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid?
The InChIKey is FDSICZMOKMVNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO4P/c1-7(2)8(11)10-9(3,4)5-6-15(12,13)14/h1,5-6H2,2-4H3,(H,10,11)(H2,12,13,14).
What are the key properties of [3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid?
[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid has a molecular weight of 235.22 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid is sourced from PubChem (CID 87771282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).