benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H27N2O6P — CID 165145432

IUPACbenzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OC[C@@H]1C(=O)C2CCN1C2)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27N2O6P/c1-17(23(27)29-15-18-8-4-2-5-9-18)24-32(28,31-20-10-6-3-7-11-20)30-16-21-22(26)19-12-13-25(21)14-19/h2-11,17,19,21H,12-16H2,1H3,(H,24,28)/t17-,19?,21+,32?/m0/s1
InChIKeyWWXPYXIMAVACDT-SAHQUNDBSA-N
MW458.45 g/mol
LogP3.18
Rot. Bonds10

About benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 165145432) has the molecular formula C23H27N2O6P and a molecular weight of 458.45 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID165145432
Molecular FormulaC23H27N2O6P
Molecular Weight458.45 g/mol
Exact Mass458.16
IUPAC Namebenzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OC[C@@H]1C(=O)C2CCN1C2)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27N2O6P/c1-17(23(27)29-15-18-8-4-2-5-9-18)24-32(28,31-20-10-6-3-7-11-20)30-16-21-22(26)19-12-13-25(21)14-19/h2-11,17,19,21H,12-16H2,1H3,(H,24,28)/t17-,19?,21+,32?/m0/s1
InChIKeyWWXPYXIMAVACDT-SAHQUNDBSA-N
XLogP3.18
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 166693820
2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 175799255
propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156824491
benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate
CID 175799052
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123274202
benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
methyl (2S)-2-[[[(2R)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129148836
benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165068937
benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 167125595
benzyl (2S)-2-[[[(2R,4S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 164541138

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 165145432) is benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@@H]1C(=O)C2CCN1C2)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is WWXPYXIMAVACDT-SAHQUNDBSA-N. The full InChI is InChI=1S/C23H27N2O6P/c1-17(23(27)29-15-18-8-4-2-5-9-18)24-32(28,31-20-10-6-3-7-11-20)30-16-21-22(26)19-12-13-25(21)14-19/h2-11,17,19,21H,12-16H2,1H3,(H,24,28)/t17-,19?,21+,32?/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 458.45 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 165145432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).