[benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane

C16H25N2O5P — CID 142100193

IUPAC[benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane
SMILESC=CCN(O)C(=O)CN(CP(C)(=O)O)C(=O)c1ccccc1.CC
InChIInChI=1S/C14H19N2O5P.C2H6/c1-3-9-16(19)13(17)10-15(11-22(2,20)21)14(18)12-7-5-4-6-8-12;1-2/h3-8,19H,1,9-11H2,2H3,(H,20,21);1-2H3
InChIKeyNPPOATTYBHEAPI-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.42
Rot. Bonds7

About [benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane

[benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane (PubChem CID 142100193) has the molecular formula C16H25N2O5P and a molecular weight of 356.36 g/mol. Its IUPAC name is [benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane.

Molecular Properties

Compound Name[benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane
PubChem CID142100193
Molecular FormulaC16H25N2O5P
Molecular Weight356.36 g/mol
Exact Mass356.15
IUPAC Name[benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane
SMILESC=CCN(O)C(=O)CN(CP(C)(=O)O)C(=O)c1ccccc1.CC
InChIInChI=1S/C14H19N2O5P.C2H6/c1-3-9-16(19)13(17)10-15(11-22(2,20)21)14(18)12-7-5-4-6-8-12;1-2/h3-8,19H,1,9-11H2,2H3,(H,20,21);1-2H3
InChIKeyNPPOATTYBHEAPI-UHFFFAOYSA-N
XLogP2.42
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane?
The IUPAC name of [benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane (CID 142100193) is [benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane.
What is the SMILES notation for [benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane?
The canonical SMILES for [benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane is C=CCN(O)C(=O)CN(CP(C)(=O)O)C(=O)c1ccccc1.CC.
What is the InChIKey of [benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane?
The InChIKey is NPPOATTYBHEAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O5P.C2H6/c1-3-9-16(19)13(17)10-15(11-22(2,20)21)14(18)12-7-5-4-6-8-12;1-2/h3-8,19H,1,9-11H2,2H3,(H,20,21);1-2H3.
What are the key properties of [benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane?
[benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane has a molecular weight of 356.36 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzoyl-[2-[hydroxy(prop-2-enyl)amino]-2-oxoethyl]amino]methyl-methylphosphinic acid;ethane is sourced from PubChem (CID 142100193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).