[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium

C18H22N2O6P+ — CID 157191496

IUPAC[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
SMILESC=[N+](O)c1ccc(O[P@@](=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)cc1
InChIInChI=1S/C18H22N2O6P/c1-4-24-18(21)14(2)19-27(23,25-16-8-6-5-7-9-16)26-17-12-10-15(11-13-17)20(3)22/h5-14,22H,3-4H2,1-2H3,(H,19,23)/q+1/t14-,27+/m0/s1
InChIKeyJVXIUOSSNAVOPS-PGGUUEOZSA-N
MW393.36 g/mol
LogP3.53
Rot. Bonds9

About [4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium

[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium (PubChem CID 157191496) has the molecular formula C18H22N2O6P+ and a molecular weight of 393.36 g/mol. Its IUPAC name is [4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium.

Molecular Properties

Compound Name[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
PubChem CID157191496
Molecular FormulaC18H22N2O6P+
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
SMILESC=[N+](O)c1ccc(O[P@@](=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)cc1
InChIInChI=1S/C18H22N2O6P/c1-4-24-18(21)14(2)19-27(23,25-16-8-6-5-7-9-16)26-17-12-10-15(11-13-17)20(3)22/h5-14,22H,3-4H2,1-2H3,(H,19,23)/q+1/t14-,27+/m0/s1
InChIKeyJVXIUOSSNAVOPS-PGGUUEOZSA-N
XLogP3.53
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate
CID 134165823
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium?
The IUPAC name of [4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium (CID 157191496) is [4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium.
What is the SMILES notation for [4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium?
The canonical SMILES for [4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium is C=[N+](O)c1ccc(O[P@@](=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)cc1.
What is the InChIKey of [4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium?
The InChIKey is JVXIUOSSNAVOPS-PGGUUEOZSA-N. The full InChI is InChI=1S/C18H22N2O6P/c1-4-24-18(21)14(2)19-27(23,25-16-8-6-5-7-9-16)26-17-12-10-15(11-13-17)20(3)22/h5-14,22H,3-4H2,1-2H3,(H,19,23)/q+1/t14-,27+/m0/s1.
What are the key properties of [4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium?
[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium has a molecular weight of 393.36 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium is sourced from PubChem (CID 157191496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).