[(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid

C11H20NO6P — CID 87621768

IUPAC[(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid
SMILESCOC(=O)/C(=C/CP(C)(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H20NO6P/c1-11(2,3)18-10(14)12-8(9(13)17-4)6-7-19(5,15)16/h6H,7H2,1-5H3,(H,12,14)(H,15,16)/b8-6-
InChIKeyYVOUBXSJZRUJSP-VURMDHGXSA-N
MW293.26 g/mol
LogP1.47
Rot. Bonds4

About [(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid

[(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid (PubChem CID 87621768) has the molecular formula C11H20NO6P and a molecular weight of 293.26 g/mol. Its IUPAC name is [(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid.

Molecular Properties

Compound Name[(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid
PubChem CID87621768
Molecular FormulaC11H20NO6P
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Name[(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid
SMILESCOC(=O)/C(=C/CP(C)(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H20NO6P/c1-11(2,3)18-10(14)12-8(9(13)17-4)6-7-19(5,15)16/h6H,7H2,1-5H3,(H,12,14)(H,15,16)/b8-6-
InChIKeyYVOUBXSJZRUJSP-VURMDHGXSA-N
XLogP1.47
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid
CID 88606475
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 14370745
methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 68907012
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
CID 87528852
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylprop-2-enoate
CID 155404145
tert-butyl N-prop-2-enoylcarbamate
CID 14817908
methyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 14539281
carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 157424518

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid?
The IUPAC name of [(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid (CID 87621768) is [(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid.
What is the SMILES notation for [(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid?
The canonical SMILES for [(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid is COC(=O)/C(=C/CP(C)(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid?
The InChIKey is YVOUBXSJZRUJSP-VURMDHGXSA-N. The full InChI is InChI=1S/C11H20NO6P/c1-11(2,3)18-10(14)12-8(9(13)17-4)6-7-19(5,15)16/h6H,7H2,1-5H3,(H,12,14)(H,15,16)/b8-6-.
What are the key properties of [(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid?
[(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid has a molecular weight of 293.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid is sourced from PubChem (CID 87621768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).