(3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid

C8H14NO5P — CID 88606475

IUPAC(3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid
SMILESCOC(=O)C(=CCP(C)(=O)O)NC(C)=O
InChIInChI=1S/C8H14NO5P/c1-6(10)9-7(8(11)14-2)4-5-15(3,12)13/h4H,5H2,1-3H3,(H,9,10)(H,12,13)
InChIKeyKFGHHYJZJRSNLO-UHFFFAOYSA-N
MW235.18 g/mol
LogP0.08
Rot. Bonds4

About (3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid

(3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid (PubChem CID 88606475) has the molecular formula C8H14NO5P and a molecular weight of 235.18 g/mol. Its IUPAC name is (3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid.

Molecular Properties

Compound Name(3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid
PubChem CID88606475
Molecular FormulaC8H14NO5P
Molecular Weight235.18 g/mol
Exact Mass235.06
IUPAC Name(3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid
SMILESCOC(=O)C(=CCP(C)(=O)O)NC(C)=O
InChIInChI=1S/C8H14NO5P/c1-6(10)9-7(8(11)14-2)4-5-15(3,12)13/h4H,5H2,1-3H3,(H,9,10)(H,12,13)
InChIKeyKFGHHYJZJRSNLO-UHFFFAOYSA-N
XLogP0.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid
CID 87621768
methyl (Z)-2-acetamido-5-methylhex-2-enoate
CID 101077092
methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate
CID 135083629
methyl (Z)-2-acetamido-3-iodoprop-2-enoate
CID 15940885
methyl (2E)-2-acetamidopenta-2,4-dienoate
CID 101173964
(Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid
CID 89147423
benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate
CID 58106079
methane;methyl (2Z)-2-acetamidopenta-2,4-dienoate;methyl 2-acetamidoprop-2-enoate
CID 143525335
(Z)-2-benzamido-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid
CID 68981682
(E)-2-acetamido-3-methoxyprop-2-enoic acid
CID 5369242
methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate
CID 71172331
methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate
CID 67301814

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid?
The IUPAC name of (3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid (CID 88606475) is (3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid.
What is the SMILES notation for (3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid?
The canonical SMILES for (3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid is COC(=O)C(=CCP(C)(=O)O)NC(C)=O.
What is the InChIKey of (3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid?
The InChIKey is KFGHHYJZJRSNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NO5P/c1-6(10)9-7(8(11)14-2)4-5-15(3,12)13/h4H,5H2,1-3H3,(H,9,10)(H,12,13).
What are the key properties of (3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid?
(3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid has a molecular weight of 235.18 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid is sourced from PubChem (CID 88606475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).