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

C27H28FNO4 — CID 21309177

IUPACbenzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H28FNO4/c1-27(2,3)33-26(31)29-24(25(30)32-18-20-7-5-4-6-8-20)17-19-9-11-21(12-10-19)22-13-15-23(28)16-14-22/h4-16,24H,17-18H2,1-3H3,(H,29,31)/t24-/m0/s1
InChIKeyUIOQIGNLXYTGDD-DEOSSOPVSA-N
MW449.52 g/mol
LogP5.67
Rot. Bonds7

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

benzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 21309177) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is benzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID21309177
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Namebenzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H28FNO4/c1-27(2,3)33-26(31)29-24(25(30)32-18-20-7-5-4-6-8-20)17-19-9-11-21(12-10-19)22-13-15-23(28)16-14-22/h4-16,24H,17-18H2,1-3H3,(H,29,31)/t24-/m0/s1
InChIKeyUIOQIGNLXYTGDD-DEOSSOPVSA-N
XLogP5.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 21309177) is benzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UIOQIGNLXYTGDD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-27(2,3)33-26(31)29-24(25(30)32-18-20-7-5-4-6-8-20)17-19-9-11-21(12-10-19)22-13-15-23(28)16-14-22/h4-16,24H,17-18H2,1-3H3,(H,29,31)/t24-/m0/s1.
What are the key properties of benzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 449.52 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 21309177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).