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

C21H24FNO4 — CID 10915710

IUPACmethyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24FNO4/c1-21(2,3)27-20(25)23-18(19(24)26-4)13-14-5-7-15(8-6-14)16-9-11-17(22)12-10-16/h5-12,18H,13H2,1-4H3,(H,23,25)/t18-/m0/s1
InChIKeyUVZSSUVYNDOKRK-SFHVURJKSA-N
MW373.42 g/mol
LogP4.10
Rot. Bonds5

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

methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10915710) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10915710
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Namemethyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24FNO4/c1-21(2,3)27-20(25)23-18(19(24)26-4)13-14-5-7-15(8-6-14)16-9-11-17(22)12-10-16/h5-12,18H,13H2,1-4H3,(H,23,25)/t18-/m0/s1
InChIKeyUVZSSUVYNDOKRK-SFHVURJKSA-N
XLogP4.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10915710) is methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UVZSSUVYNDOKRK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-21(2,3)27-20(25)23-18(19(24)26-4)13-14-5-7-15(8-6-14)16-9-11-17(22)12-10-16/h5-12,18H,13H2,1-4H3,(H,23,25)/t18-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 373.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10915710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).