methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate

C33H43NO8P2 — CID 122216670

IUPACmethyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate
SMILESCCOP(=O)(OCC)C([C@H](c1ccc(C)cc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC)P(=O)(OCC)OCC
InChIInChI=1S/C33H43NO8P2/c1-7-39-43(36,40-8-2)33(44(37,41-9-3)42-10-4)29(26-23-21-25(5)22-24-26)31(32(35)38-6)34-30(27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-24,29,31,33H,7-10H2,1-6H3/t29-,31+/m1/s1
InChIKeyNZKDYALDVJIZLU-VEEOACQBSA-N
MW643.65 g/mol
LogP8.02
Rot. Bonds17

About methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate

methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate (PubChem CID 122216670) has the molecular formula C33H43NO8P2 and a molecular weight of 643.65 g/mol. Its IUPAC name is methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate
PubChem CID122216670
Molecular FormulaC33H43NO8P2
Molecular Weight643.65 g/mol
Exact Mass643.25
IUPAC Namemethyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate
SMILESCCOP(=O)(OCC)C([C@H](c1ccc(C)cc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC)P(=O)(OCC)OCC
InChIInChI=1S/C33H43NO8P2/c1-7-39-43(36,40-8-2)33(44(37,41-9-3)42-10-4)29(26-23-21-25(5)22-24-26)31(32(35)38-6)34-30(27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-24,29,31,33H,7-10H2,1-6H3/t29-,31+/m1/s1
InChIKeyNZKDYALDVJIZLU-VEEOACQBSA-N
XLogP8.02
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.65
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate
CID 11102075
N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine
CID 101160182
methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 135064690
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 102590262
ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate
CID 25137573
N-[cyclohexyl(diethoxyphosphoryl)methyl]-1,1-diphenylmethanimine
CID 11058740
methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 10984145
(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol
CID 101084250
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
N'-[diethoxyphosphoryl(phenyl)methyl]benzohydrazide
CID 14923152
methyl N-[(1S)-1-diethoxyphosphoryl-2-oxo-2-phenylethyl]carbamate
CID 2133146

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate?
The IUPAC name of methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate (CID 122216670) is methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate.
What is the SMILES notation for methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate?
The canonical SMILES for methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate is CCOP(=O)(OCC)C([C@H](c1ccc(C)cc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC)P(=O)(OCC)OCC.
What is the InChIKey of methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate?
The InChIKey is NZKDYALDVJIZLU-VEEOACQBSA-N. The full InChI is InChI=1S/C33H43NO8P2/c1-7-39-43(36,40-8-2)33(44(37,41-9-3)42-10-4)29(26-23-21-25(5)22-24-26)31(32(35)38-6)34-30(27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-24,29,31,33H,7-10H2,1-6H3/t29-,31+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate?
methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate has a molecular weight of 643.65 g/mol, XLogP of 8.02, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate is sourced from PubChem (CID 122216670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).