[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

C21H25F2NO5S — CID 129079806

IUPAC[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H25F2NO5S/c1-21(2,3)29-20(25)24-18(13-28-30(4,26)27)19(14-5-9-16(22)10-6-14)15-7-11-17(23)12-8-15/h5-12,18-19H,13H2,1-4H3,(H,24,25)/t18-/m1/s1
InChIKeyUNHLRRFBWKQGJZ-GOSISDBHSA-N
MW441.50 g/mol
LogP3.97
Rot. Bonds7

About [(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (PubChem CID 129079806) has the molecular formula C21H25F2NO5S and a molecular weight of 441.50 g/mol. Its IUPAC name is [(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
PubChem CID129079806
Molecular FormulaC21H25F2NO5S
Molecular Weight441.50 g/mol
Exact Mass441.14
IUPAC Name[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H25F2NO5S/c1-21(2,3)29-20(25)24-18(13-28-30(4,26)27)19(14-5-9-16(22)10-6-14)15-7-11-17(23)12-8-15/h5-12,18-19H,13H2,1-4H3,(H,24,25)/t18-/m1/s1
InChIKeyUNHLRRFBWKQGJZ-GOSISDBHSA-N
XLogP3.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The IUPAC name of [(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (CID 129079806) is [(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.
What is the SMILES notation for [(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The canonical SMILES for [(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The InChIKey is UNHLRRFBWKQGJZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25F2NO5S/c1-21(2,3)29-20(25)24-18(13-28-30(4,26)27)19(14-5-9-16(22)10-6-14)15-7-11-17(23)12-8-15/h5-12,18-19H,13H2,1-4H3,(H,24,25)/t18-/m1/s1.
What are the key properties of [(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate has a molecular weight of 441.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is sourced from PubChem (CID 129079806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).