[5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid

C12H20NO8P — CID 122396505

IUPAC[5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid
SMILESC=C(C)C(=O)OCCNC(=O)OCCCC(=O)CP(=O)(O)O
InChIInChI=1S/C12H20NO8P/c1-9(2)11(15)20-7-5-13-12(16)21-6-3-4-10(14)8-22(17,18)19/h1,3-8H2,2H3,(H,13,16)(H2,17,18,19)
InChIKeyLJRGWAXHCZXXSC-UHFFFAOYSA-N
MW337.27 g/mol
LogP0.36
Rot. Bonds10

About [5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid

[5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid (PubChem CID 122396505) has the molecular formula C12H20NO8P and a molecular weight of 337.27 g/mol. Its IUPAC name is [5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid.

Molecular Properties

Compound Name[5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid
PubChem CID122396505
Molecular FormulaC12H20NO8P
Molecular Weight337.27 g/mol
Exact Mass337.09
IUPAC Name[5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid
SMILESC=C(C)C(=O)OCCNC(=O)OCCCC(=O)CP(=O)(O)O
InChIInChI=1S/C12H20NO8P/c1-9(2)11(15)20-7-5-13-12(16)21-6-3-4-10(14)8-22(17,18)19/h1,3-8H2,2H3,(H,13,16)(H2,17,18,19)
InChIKeyLJRGWAXHCZXXSC-UHFFFAOYSA-N
XLogP0.36
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157246062
[17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate
CID 161284474
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159154859
2-[3-(methoxy-methyl-trimethylsilyloxysilyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58983328
tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
CID 88981147
2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 158424500
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
2-(2-formyloxyethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89172590
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid?
The IUPAC name of [5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid (CID 122396505) is [5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid.
What is the SMILES notation for [5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid?
The canonical SMILES for [5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid is C=C(C)C(=O)OCCNC(=O)OCCCC(=O)CP(=O)(O)O.
What is the InChIKey of [5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid?
The InChIKey is LJRGWAXHCZXXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO8P/c1-9(2)11(15)20-7-5-13-12(16)21-6-3-4-10(14)8-22(17,18)19/h1,3-8H2,2H3,(H,13,16)(H2,17,18,19).
What are the key properties of [5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid?
[5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid has a molecular weight of 337.27 g/mol, XLogP of 0.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid is sourced from PubChem (CID 122396505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).