propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate

C17H21N4O7P — CID 126608620

IUPACpropan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate
SMILESCC(C)OC(=O)CNP(ON=C1C(=O)N(C)C(=O)N(C)C1=O)Oc1ccccc1
InChIInChI=1S/C17H21N4O7P/c1-11(2)26-13(22)10-18-29(27-12-8-6-5-7-9-12)28-19-14-15(23)20(3)17(25)21(4)16(14)24/h5-9,11,18H,10H2,1-4H3
InChIKeyUTRXNAMQOCZXPM-UHFFFAOYSA-N
MW424.35 g/mol
LogP1.26
Rot. Bonds8

About propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate

propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate (PubChem CID 126608620) has the molecular formula C17H21N4O7P and a molecular weight of 424.35 g/mol. Its IUPAC name is propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate
PubChem CID126608620
Molecular FormulaC17H21N4O7P
Molecular Weight424.35 g/mol
Exact Mass424.11
IUPAC Namepropan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate
SMILESCC(C)OC(=O)CNP(ON=C1C(=O)N(C)C(=O)N(C)C1=O)Oc1ccccc1
InChIInChI=1S/C17H21N4O7P/c1-11(2)26-13(22)10-18-29(27-12-8-6-5-7-9-12)28-19-14-15(23)20(3)17(25)21(4)16(14)24/h5-9,11,18H,10H2,1-4H3
InChIKeyUTRXNAMQOCZXPM-UHFFFAOYSA-N
XLogP1.26
TPSA126.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_sixes(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate 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

propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate
CID 126608616
propan-2-yl 2-[[[(1S)-1-[(4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphanyl]amino]acetate
CID 134425292
N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 147905510
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 144900507
propan-2-yl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 142505333
ethane;N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 162736895
ethane;propan-2-yl 2-[[methoxy(phenoxy)phosphoryl]amino]acetate
CID 162736864
propan-2-yl 2-phenoxyacetate
CID 11367560
propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate
CID 123690303
propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid
CID 144610348
propan-2-yl 4-phenoxybutanoate
CID 71627864
propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 174078807

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate (CID 126608620) is propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate is CC(C)OC(=O)CNP(ON=C1C(=O)N(C)C(=O)N(C)C1=O)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate?
The InChIKey is UTRXNAMQOCZXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N4O7P/c1-11(2)26-13(22)10-18-29(27-12-8-6-5-7-9-12)28-19-14-15(23)20(3)17(25)21(4)16(14)24/h5-9,11,18H,10H2,1-4H3.
What are the key properties of propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate?
propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate has a molecular weight of 424.35 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate is sourced from PubChem (CID 126608620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).