dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate

C23H28NO6P — CID 101093596

IUPACdimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate
SMILESCC[C@H]([C@@H](CC(=O)OC)C(=O)OC)P(=NC(=O)OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28NO6P/c1-5-20(19(22(26)29-3)16-21(25)28-2)31(24-23(27)30-4,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,19-20H,5,16H2,1-4H3/t19-,20-/m1/s1
InChIKeyMNMGFJAGAJGOIH-WOJBJXKFSA-N
MW445.45 g/mol
LogP3.74
Rot. Bonds8

About dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate

dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate (PubChem CID 101093596) has the molecular formula C23H28NO6P and a molecular weight of 445.45 g/mol. Its IUPAC name is dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate
PubChem CID101093596
Molecular FormulaC23H28NO6P
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Namedimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate
SMILESCC[C@H]([C@@H](CC(=O)OC)C(=O)OC)P(=NC(=O)OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28NO6P/c1-5-20(19(22(26)29-3)16-21(25)28-2)31(24-23(27)30-4,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,19-20H,5,16H2,1-4H3/t19-,20-/m1/s1
InChIKeyMNMGFJAGAJGOIH-WOJBJXKFSA-N
XLogP3.74
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868
methyl N-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-diphenyl-λ5-phosphanylidene]carbamate
CID 101093599
lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate
CID 101070218
methyl 3-diphenylphosphoryl-3-phenylpropanoate
CID 139256756
methyl (3R)-3-diphenylphosphoryl-3-phenylpropanoate
CID 102493910
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 3-diphenylphosphoryloxy-4-methylpentanoate
CID 135065538
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
dimethyl 2-(1-nitrosoethyl)butanedioate
CID 145121198
methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
CID 129011469
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
dimethyl 2-(1-nitropropyl)butanedioate
CID 15032873

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate?
The IUPAC name of dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate (CID 101093596) is dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate is CC[C@H]([C@@H](CC(=O)OC)C(=O)OC)P(=NC(=O)OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate?
The InChIKey is MNMGFJAGAJGOIH-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H28NO6P/c1-5-20(19(22(26)29-3)16-21(25)28-2)31(24-23(27)30-4,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,19-20H,5,16H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate?
dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate has a molecular weight of 445.45 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate is sourced from PubChem (CID 101093596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).