methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate

C28H27NO2P2S — CID 102015388

IUPACmethyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(P(c1ccccc1)c1ccccc1)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27NO2P2S/c1-23(28(30)31-2)29(32(24-15-7-3-8-16-24)25-17-9-4-10-18-25)33(34,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,1-2H3/t23-/m0/s1
InChIKeyMGVGWCQPLQWPIR-QHCPKHFHSA-N
MW503.54 g/mol
LogP4.94
Rot. Bonds8

About methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate

methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate (PubChem CID 102015388) has the molecular formula C28H27NO2P2S and a molecular weight of 503.54 g/mol. Its IUPAC name is methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate
PubChem CID102015388
Molecular FormulaC28H27NO2P2S
Molecular Weight503.54 g/mol
Exact Mass503.12
IUPAC Namemethyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(P(c1ccccc1)c1ccccc1)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27NO2P2S/c1-23(28(30)31-2)29(32(24-15-7-3-8-16-24)25-17-9-4-10-18-25)33(34,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,1-2H3/t23-/m0/s1
InChIKeyMGVGWCQPLQWPIR-QHCPKHFHSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate (CID 102015388) is methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate is COC(=O)[C@H](C)N(P(c1ccccc1)c1ccccc1)P(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate?
The InChIKey is MGVGWCQPLQWPIR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27NO2P2S/c1-23(28(30)31-2)29(32(24-15-7-3-8-16-24)25-17-9-4-10-18-25)33(34,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,1-2H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate?
methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate has a molecular weight of 503.54 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[diphenylphosphanyl(diphenylphosphinothioyl)amino]propanoate is sourced from PubChem (CID 102015388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).