methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate

C12H24NO5P — CID 19801597

IUPACmethyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate
SMILESCCOP(=O)(C/C=C/CNC(C)C(=O)OC)OCC
InChIInChI=1S/C12H24NO5P/c1-5-17-19(15,18-6-2)10-8-7-9-13-11(3)12(14)16-4/h7-8,11,13H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyCMFAWOOBUQQBSG-BQYQJAHWSA-N
MW293.30 g/mol
LogP1.96
Rot. Bonds10

About methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate

methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate (PubChem CID 19801597) has the molecular formula C12H24NO5P and a molecular weight of 293.30 g/mol. Its IUPAC name is methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate
PubChem CID19801597
Molecular FormulaC12H24NO5P
Molecular Weight293.30 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate
SMILESCCOP(=O)(C/C=C/CNC(C)C(=O)OC)OCC
InChIInChI=1S/C12H24NO5P/c1-5-17-19(15,18-6-2)10-8-7-9-13-11(3)12(14)16-4/h7-8,11,13H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyCMFAWOOBUQQBSG-BQYQJAHWSA-N
XLogP1.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-(diethoxyphosphorylmethyl)phenyl]methylamino]propanoate
CID 19801625
4-diethoxyphosphorylbut-2-en-1-amine
CID 54382896
4-diethoxyphosphorylbut-2-enylphosphonic acid
CID 141199964
ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate
CID 54022303
ethyl 2-[[(E)-but-2-enyl]amino]propanoate
CID 10866780
methyl (2S)-2-(3-deuterioprop-2-enylamino)propanoate
CID 142360697
methyl 2-(3-phenylprop-2-enylamino)propanoate
CID 78989064
2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 11001810
(Z)-4-diethoxyphosphoryl-2-fluoro-N-(3-methylbutan-2-yl)but-2-enamide
CID 15099089
(E)-N-cyclopropyl-4-diethoxyphosphorylbut-2-enamide
CID 134860935
methyl (2S)-2-(2-ethylbutylamino)propanoate
CID 43723607
(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
CID 11481490

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate?
The IUPAC name of methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate (CID 19801597) is methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate?
The canonical SMILES for methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate is CCOP(=O)(C/C=C/CNC(C)C(=O)OC)OCC.
What is the InChIKey of methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate?
The InChIKey is CMFAWOOBUQQBSG-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H24NO5P/c1-5-17-19(15,18-6-2)10-8-7-9-13-11(3)12(14)16-4/h7-8,11,13H,5-6,9-10H2,1-4H3/b8-7+.
What are the key properties of methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate?
methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate has a molecular weight of 293.30 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate is sourced from PubChem (CID 19801597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).