(Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid

C9H16NO5P — CID 87621088

IUPAC(Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid
SMILESCCC(=O)N/C(=C\CP(C)(=O)OC)C(=O)O
InChIInChI=1S/C9H16NO5P/c1-4-8(11)10-7(9(12)13)5-6-16(3,14)15-2/h5H,4,6H2,1-3H3,(H,10,11)(H,12,13)/b7-5-
InChIKeyGPXNQNYXAADPBT-ALCCZGGFSA-N
MW249.20 g/mol
LogP1.04
Rot. Bonds6

About (Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid

(Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid (PubChem CID 87621088) has the molecular formula C9H16NO5P and a molecular weight of 249.20 g/mol. Its IUPAC name is (Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid
PubChem CID87621088
Molecular FormulaC9H16NO5P
Molecular Weight249.20 g/mol
Exact Mass249.08
IUPAC Name(Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid
SMILESCCC(=O)N/C(=C\CP(C)(=O)OC)C(=O)O
InChIInChI=1S/C9H16NO5P/c1-4-8(11)10-7(9(12)13)5-6-16(3,14)15-2/h5H,4,6H2,1-3H3,(H,10,11)(H,12,13)/b7-5-
InChIKeyGPXNQNYXAADPBT-ALCCZGGFSA-N
XLogP1.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 51.04
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

ethyl (Z)-2-benzamido-4-[methoxy(methyl)phosphoryl]but-2-enoate
CID 68913158
(Z)-2-(ethoxycarbonylamino)-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid
CID 89147423
(Z)-2-benzamido-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid
CID 68981682
(Z)-2-[(2-cyclopropylacetyl)amino]pent-2-enoic acid
CID 67919743
(E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid
CID 177497317
(3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid
CID 88606475
methyl (Z)-3-(propanoylamino)but-2-enoate
CID 121227364
4-chloro-2-(methoxyamino)but-2-enoic acid
CID 90898516
methyl 3-(propanoylamino)but-2-enoate
CID 130719515
3-[methoxy(methyl)phosphoryl]propanoic acid
CID 87778211
N-(hydroxymethyl)propanamide;methylphosphonic acid
CID 175038682
N-[2-hydroxyethoxy(methoxy)phosphoryl]propanamide
CID 169488837

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid?
The IUPAC name of (Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid (CID 87621088) is (Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid?
The canonical SMILES for (Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid is CCC(=O)N/C(=C\CP(C)(=O)OC)C(=O)O.
What is the InChIKey of (Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid?
The InChIKey is GPXNQNYXAADPBT-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H16NO5P/c1-4-8(11)10-7(9(12)13)5-6-16(3,14)15-2/h5H,4,6H2,1-3H3,(H,10,11)(H,12,13)/b7-5-.
What are the key properties of (Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid?
(Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid has a molecular weight of 249.20 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[methoxy(methyl)phosphoryl]-2-(propanoylamino)but-2-enoic acid is sourced from PubChem (CID 87621088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).