[(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H37F2NO5 — CID 121457200

IUPAC[(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](Cc1ccc(F)cc1)C(C)(C)OCc1ccc(F)cc1
InChIInChI=1S/C28H37F2NO5/c1-18(31-26(33)36-27(3,4)5)25(32)35-19(2)24(16-20-8-12-22(29)13-9-20)28(6,7)34-17-21-10-14-23(30)15-11-21/h8-15,18-19,24H,16-17H2,1-7H3,(H,31,33)/t18?,19-,24-/m0/s1
InChIKeyOEZXHILNIOCNLV-GRZKKUKKSA-N
MW505.60 g/mol
LogP5.96
Rot. Bonds10

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

[(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121457200) has the molecular formula C28H37F2NO5 and a molecular weight of 505.60 g/mol. Its IUPAC name is [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121457200
Molecular FormulaC28H37F2NO5
Molecular Weight505.60 g/mol
Exact Mass505.26
IUPAC Name[(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](Cc1ccc(F)cc1)C(C)(C)OCc1ccc(F)cc1
InChIInChI=1S/C28H37F2NO5/c1-18(31-26(33)36-27(3,4)5)25(32)35-19(2)24(16-20-8-12-22(29)13-9-20)28(6,7)34-17-21-10-14-23(30)15-11-21/h8-15,18-19,24H,16-17H2,1-7H3,(H,31,33)/t18?,19-,24-/m0/s1
InChIKeyOEZXHILNIOCNLV-GRZKKUKKSA-N
XLogP5.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121457200) is [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](Cc1ccc(F)cc1)C(C)(C)OCc1ccc(F)cc1.
What is the InChIKey of [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OEZXHILNIOCNLV-GRZKKUKKSA-N. The full InChI is InChI=1S/C28H37F2NO5/c1-18(31-26(33)36-27(3,4)5)25(32)35-19(2)24(16-20-8-12-22(29)13-9-20)28(6,7)34-17-21-10-14-23(30)15-11-21/h8-15,18-19,24H,16-17H2,1-7H3,(H,31,33)/t18?,19-,24-/m0/s1.
What are the key properties of [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 505.60 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121457200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).