[2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid

C7H14NO4P — CID 22111436

IUPAC[2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid
SMILESC=CC(=O)NC(C(C)C)P(=O)(O)O
InChIInChI=1S/C7H14NO4P/c1-4-6(9)8-7(5(2)3)13(10,11)12/h4-5,7H,1H2,2-3H3,(H,8,9)(H2,10,11,12)
InChIKeyZSLGZVNTZYLIAJ-UHFFFAOYSA-N
MW207.17 g/mol
LogP0.45
Rot. Bonds4

About [2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid

[2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid (PubChem CID 22111436) has the molecular formula C7H14NO4P and a molecular weight of 207.17 g/mol. Its IUPAC name is [2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid.

Molecular Properties

Compound Name[2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid
PubChem CID22111436
Molecular FormulaC7H14NO4P
Molecular Weight207.17 g/mol
Exact Mass207.07
IUPAC Name[2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid
SMILESC=CC(=O)NC(C(C)C)P(=O)(O)O
InChIInChI=1S/C7H14NO4P/c1-4-6(9)8-7(5(2)3)13(10,11)12/h4-5,7H,1H2,2-3H3,(H,8,9)(H2,10,11,12)
InChIKeyZSLGZVNTZYLIAJ-UHFFFAOYSA-N
XLogP0.45
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.17
LogP ≤ 50.45
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

methylphosphonic acid;N-methylprop-2-enamide
CID 160712581
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
sodium N-propan-2-ylprop-2-enamide
CID 19004870
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226
N-(2,2,4-trimethylpentan-3-yl)prop-2-enamide
CID 23505015
methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride
CID 154611699
3-methyl-2-(prop-2-enoylamino)butanoic acid
CID 3320462
hydroxy-[2-methyl-1-(prop-2-enoylamino)propyl]-oxophosphanium
CID 156505572
N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide
CID 87146687
[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium
CID 19836216
[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride
CID 19836215
azane;N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide
CID 87146686

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid?
The IUPAC name of [2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid (CID 22111436) is [2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid.
What is the SMILES notation for [2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid?
The canonical SMILES for [2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid is C=CC(=O)NC(C(C)C)P(=O)(O)O.
What is the InChIKey of [2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid?
The InChIKey is ZSLGZVNTZYLIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO4P/c1-4-6(9)8-7(5(2)3)13(10,11)12/h4-5,7H,1H2,2-3H3,(H,8,9)(H2,10,11,12).
What are the key properties of [2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid?
[2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid has a molecular weight of 207.17 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid is sourced from PubChem (CID 22111436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).