3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid

C10H20NO4P — CID 87115726

IUPAC3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid
SMILESC=C(C)C(=O)NCC(CC)(CC)P(=O)(O)O
InChIInChI=1S/C10H20NO4P/c1-5-10(6-2,16(13,14)15)7-11-9(12)8(3)4/h3,5-7H2,1-2,4H3,(H,11,12)(H2,13,14,15)
InChIKeyOOKVFYVQXAADTO-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.42
Rot. Bonds6

About 3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid

3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid (PubChem CID 87115726) has the molecular formula C10H20NO4P and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid
PubChem CID87115726
Molecular FormulaC10H20NO4P
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC Name3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid
SMILESC=C(C)C(=O)NCC(CC)(CC)P(=O)(O)O
InChIInChI=1S/C10H20NO4P/c1-5-10(6-2,16(13,14)15)7-11-9(12)8(3)4/h3,5-7H2,1-2,4H3,(H,11,12)(H2,13,14,15)
InChIKeyOOKVFYVQXAADTO-UHFFFAOYSA-N
XLogP1.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.42
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

2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783
methyl-[(2-methylprop-2-enoylamino)methoxy]phosphinic acid
CID 90210674
N-(2,2-dimethylhexyl)-2-methylprop-2-enamide
CID 129167634
N-(2-amino-2-methylpropyl)-2-methylprop-2-enamide;2-methylprop-2-enoic acid
CID 159640819
N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide
CID 58422255
[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
CID 87771282
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylprop-2-enamide
CID 3018570
10-(2-methylprop-2-enoylamino)decylphosphonic acid
CID 18935053
N-(4-aminobutyl)-2-methylprop-2-enamide;phosphoric acid
CID 88539843
11-(2-methylprop-2-enoylamino)undecylphosphonic acid
CID 102486312
N-[3-(aminomethyl)pentan-3-yl]-2-methylprop-2-enamide
CID 87432428

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid (CID 87115726) is 3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid is C=C(C)C(=O)NCC(CC)(CC)P(=O)(O)O.
What is the InChIKey of 3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid?
The InChIKey is OOKVFYVQXAADTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO4P/c1-5-10(6-2,16(13,14)15)7-11-9(12)8(3)4/h3,5-7H2,1-2,4H3,(H,11,12)(H2,13,14,15).
What are the key properties of 3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid?
3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid has a molecular weight of 249.25 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 87115726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).