4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide

C22H31N2O7P — CID 163535097

IUPAC4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide
SMILESCCC(CC)COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1ccc([NH+]([O-])OC)cc1
InChIInChI=1S/C22H31N2O7P/c1-5-18(6-2)16-29-22(25)17(3)23-32(27,30-20-10-8-7-9-11-20)31-21-14-12-19(13-15-21)24(26)28-4/h7-15,17-18,24H,5-6,16H2,1-4H3,(H,23,27)/t17-,32-/m0/s1
InChIKeyDWGHIDSDHSEWRW-IQVDJAOASA-N
MW466.47 g/mol
LogP3.79
Rot. Bonds13

About 4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide

4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide (PubChem CID 163535097) has the molecular formula C22H31N2O7P and a molecular weight of 466.47 g/mol. Its IUPAC name is 4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide
PubChem CID163535097
Molecular FormulaC22H31N2O7P
Molecular Weight466.47 g/mol
Exact Mass466.19
IUPAC Name4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide
SMILESCCC(CC)COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1ccc([NH+]([O-])OC)cc1
InChIInChI=1S/C22H31N2O7P/c1-5-18(6-2)16-29-22(25)17(3)23-32(27,30-20-10-8-7-9-11-20)31-21-14-12-19(13-15-21)24(26)28-4/h7-15,17-18,24H,5-6,16H2,1-4H3,(H,23,27)/t17-,32-/m0/s1
InChIKeyDWGHIDSDHSEWRW-IQVDJAOASA-N
XLogP3.79
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate
CID 168841280
2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 167528620
methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156835206
2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 126693124
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
CID 157191496
2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 167342678
2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177365017
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide?
The IUPAC name of 4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide (CID 163535097) is 4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide.
What is the SMILES notation for 4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide?
The canonical SMILES for 4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide is CCC(CC)COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1ccc([NH+]([O-])OC)cc1.
What is the InChIKey of 4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide?
The InChIKey is DWGHIDSDHSEWRW-IQVDJAOASA-N. The full InChI is InChI=1S/C22H31N2O7P/c1-5-18(6-2)16-29-22(25)17(3)23-32(27,30-20-10-8-7-9-11-20)31-21-14-12-19(13-15-21)24(26)28-4/h7-15,17-18,24H,5-6,16H2,1-4H3,(H,23,27)/t17-,32-/m0/s1.
What are the key properties of 4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide?
4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide has a molecular weight of 466.47 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide is sourced from PubChem (CID 163535097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).