(Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid

C8H14NO6P — CID 89147423

IUPAC(Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid
SMILESCCOC(=O)N/C(=C\CP(C)(=O)O)C(=O)O
InChIInChI=1S/C8H14NO6P/c1-3-15-8(12)9-6(7(10)11)4-5-16(2,13)14/h4H,3,5H2,1-2H3,(H,9,12)(H,10,11)(H,13,14)/b6-4-
InChIKeyHVKJMOWNBFHQOZ-XQRVVYSFSA-N
MW251.17 g/mol
LogP0.60
Rot. Bonds5

About (Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid

(Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid (PubChem CID 89147423) has the molecular formula C8H14NO6P and a molecular weight of 251.17 g/mol. Its IUPAC name is (Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid
PubChem CID89147423
Molecular FormulaC8H14NO6P
Molecular Weight251.17 g/mol
Exact Mass251.06
IUPAC Name(Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid
SMILESCCOC(=O)N/C(=C\CP(C)(=O)O)C(=O)O
InChIInChI=1S/C8H14NO6P/c1-3-15-8(12)9-6(7(10)11)4-5-16(2,13)14/h4H,3,5H2,1-2H3,(H,9,12)(H,10,11)(H,13,14)/b6-4-
InChIKeyHVKJMOWNBFHQOZ-XQRVVYSFSA-N
XLogP0.60
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 50.60
H-Bond Donors ≤ 53
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(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid
CID 87621088
2-(ethoxycarbonylamino)prop-2-enoic acid;polane
CID 173396232
(3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid
CID 88606475
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid
CID 118092145
N-ethoxycarbonylcarbamothioate
CID 19787554
ethyl N-but-3-enoxycarbonylcarbamate
CID 15307637
ethyl (Z)-2-benzamido-4-[methoxy(methyl)phosphoryl]but-2-enoate
CID 68913158
ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate
CID 68912357
ethyl N-[2-(ethoxymethyl)prop-2-enoyl]carbamate
CID 141383957
ethyl N-prop-2-enoylcarbamate;isocyanic acid
CID 88746229

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid?
The IUPAC name of (Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid (CID 89147423) is (Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid?
The canonical SMILES for (Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid is CCOC(=O)N/C(=C\CP(C)(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid?
The InChIKey is HVKJMOWNBFHQOZ-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H14NO6P/c1-3-15-8(12)9-6(7(10)11)4-5-16(2,13)14/h4H,3,5H2,1-2H3,(H,9,12)(H,10,11)(H,13,14)/b6-4-.
What are the key properties of (Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid?
(Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid has a molecular weight of 251.17 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid is sourced from PubChem (CID 89147423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).