[(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate

C23H40NO6P — CID 72701608

IUPAC[(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate
SMILESCCOP(=O)(OCC)[C@H](N(O[C@H](COC(C)=O)c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H40NO6P/c1-10-28-31(26,29-11-2)21(22(4,5)6)24(23(7,8)9)30-20(17-27-18(3)25)19-15-13-12-14-16-19/h12-16,20-21H,10-11,17H2,1-9H3/t20-,21+/m1/s1
InChIKeyCVMPPDDPKDCMKV-RTWAWAEBSA-N
MW457.55 g/mol
LogP5.96
Rot. Bonds11

About [(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate

[(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate (PubChem CID 72701608) has the molecular formula C23H40NO6P and a molecular weight of 457.55 g/mol. Its IUPAC name is [(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate
PubChem CID72701608
Molecular FormulaC23H40NO6P
Molecular Weight457.55 g/mol
Exact Mass457.26
IUPAC Name[(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate
SMILESCCOP(=O)(OCC)[C@H](N(O[C@H](COC(C)=O)c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H40NO6P/c1-10-28-31(26,29-11-2)21(22(4,5)6)24(23(7,8)9)30-20(17-27-18(3)25)19-15-13-12-14-16-19/h12-16,20-21H,10-11,17H2,1-9H3/t20-,21+/m1/s1
InChIKeyCVMPPDDPKDCMKV-RTWAWAEBSA-N
XLogP5.96
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate?
The IUPAC name of [(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate (CID 72701608) is [(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate.
What is the SMILES notation for [(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate?
The canonical SMILES for [(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate is CCOP(=O)(OCC)[C@H](N(O[C@H](COC(C)=O)c1ccccc1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate?
The InChIKey is CVMPPDDPKDCMKV-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H40NO6P/c1-10-28-31(26,29-11-2)21(22(4,5)6)24(23(7,8)9)30-20(17-27-18(3)25)19-15-13-12-14-16-19/h12-16,20-21H,10-11,17H2,1-9H3/t20-,21+/m1/s1.
What are the key properties of [(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate?
[(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate has a molecular weight of 457.55 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[tert-butyl-[(1S)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] acetate is sourced from PubChem (CID 72701608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).