methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H24F2NO4PS — CID 102510576

IUPACmethyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](CP(=S)(c1ccc(F)cc1)c1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24F2NO4PS/c1-21(2,3)28-20(26)24-18(19(25)27-4)13-29(30,16-9-5-14(22)6-10-16)17-11-7-15(23)8-12-17/h5-12,18H,13H2,1-4H3,(H,24,26)/t18-/m1/s1
InChIKeyBRHXOMMWTCVMCW-GOSISDBHSA-N
MW455.46 g/mol
LogP3.46
Rot. Bonds6

About methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102510576) has the molecular formula C21H24F2NO4PS and a molecular weight of 455.46 g/mol. Its IUPAC name is methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID102510576
Molecular FormulaC21H24F2NO4PS
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC Namemethyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](CP(=S)(c1ccc(F)cc1)c1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24F2NO4PS/c1-21(2,3)28-20(26)24-18(19(25)27-4)13-29(30,16-9-5-14(22)6-10-16)17-11-7-15(23)8-12-17/h5-12,18H,13H2,1-4H3,(H,24,26)/t18-/m1/s1
InChIKeyBRHXOMMWTCVMCW-GOSISDBHSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102510576) is methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@H](CP(=S)(c1ccc(F)cc1)c1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BRHXOMMWTCVMCW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24F2NO4PS/c1-21(2,3)28-20(26)24-18(19(25)27-4)13-29(30,16-9-5-14(22)6-10-16)17-11-7-15(23)8-12-17/h5-12,18H,13H2,1-4H3,(H,24,26)/t18-/m1/s1.
What are the key properties of methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 455.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102510576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).