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

C18H23N4O8P — CID 126608616

IUPACpropan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@](=O)(ON=C1C(=O)N(C)C(=O)N(C)C1=O)Oc1ccccc1
InChIInChI=1S/C18H23N4O8P/c1-11(2)28-17(25)12(3)20-31(27,29-13-9-7-6-8-10-13)30-19-14-15(23)21(4)18(26)22(5)16(14)24/h6-12H,1-5H3,(H,20,27)/t12-,31+/m0/s1
InChIKeyXHWXSEDJLCHQHQ-ZDUYTPDQSA-N
MW454.38 g/mol
LogP1.53
Rot. Bonds8

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

propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 126608616) has the molecular formula C18H23N4O8P and a molecular weight of 454.38 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate
PubChem CID126608616
Molecular FormulaC18H23N4O8P
Molecular Weight454.38 g/mol
Exact Mass454.13
IUPAC Namepropan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@](=O)(ON=C1C(=O)N(C)C(=O)N(C)C1=O)Oc1ccccc1
InChIInChI=1S/C18H23N4O8P/c1-11(2)28-17(25)12(3)20-31(27,29-13-9-7-6-8-10-13)30-19-14-15(23)21(4)18(26)22(5)16(14)24/h6-12H,1-5H3,(H,20,27)/t12-,31+/m0/s1
InChIKeyXHWXSEDJLCHQHQ-ZDUYTPDQSA-N
XLogP1.53
TPSA143.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 51.53
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'}

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Related Compounds

propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
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CID 90055745
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
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CID 164823812
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CID 134594535
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
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CID 130377334
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 145103905
propan-2-yl (2S)-2-[[[4-[methoxy(oxido)amino]phenoxy]-phenoxyphosphoryl]amino]propanoate
CID 163846181
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate (CID 126608616) is propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(ON=C1C(=O)N(C)C(=O)N(C)C1=O)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is XHWXSEDJLCHQHQ-ZDUYTPDQSA-N. The full InChI is InChI=1S/C18H23N4O8P/c1-11(2)28-17(25)12(3)20-31(27,29-13-9-7-6-8-10-13)30-19-14-15(23)21(4)18(26)22(5)16(14)24/h6-12H,1-5H3,(H,20,27)/t12-,31+/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 454.38 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126608616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).