methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H22ClF2NO4 — CID 134952210

IUPACmethyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C21H22ClF2NO4/c1-21(2,3)29-20(27)25-18(19(26)28-4)17(12-5-7-14(22)8-6-12)13-9-15(23)11-16(24)10-13/h5-11,17-18H,1-4H3,(H,25,27)/t17-,18-/m0/s1
InChIKeyRZDRNOZKGIQQIZ-ROUUACIJSA-N
MW425.86 g/mol
LogP4.82
Rot. Bonds5

About methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134952210) has the molecular formula C21H22ClF2NO4 and a molecular weight of 425.86 g/mol. Its IUPAC name is methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134952210
Molecular FormulaC21H22ClF2NO4
Molecular Weight425.86 g/mol
Exact Mass425.12
IUPAC Namemethyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C21H22ClF2NO4/c1-21(2,3)29-20(27)25-18(19(26)28-4)17(12-5-7-14(22)8-6-12)13-9-15(23)11-16(24)10-13/h5-11,17-18H,1-4H3,(H,25,27)/t17-,18-/m0/s1
InChIKeyRZDRNOZKGIQQIZ-ROUUACIJSA-N
XLogP4.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134952210) is methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RZDRNOZKGIQQIZ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H22ClF2NO4/c1-21(2,3)29-20(27)25-18(19(26)28-4)17(12-5-7-14(22)8-6-12)13-9-15(23)11-16(24)10-13/h5-11,17-18H,1-4H3,(H,25,27)/t17-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 425.86 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134952210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).