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

C28H37F2NO5 — CID 121457201

IUPAC[4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(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-BHWOZTKKSA-N
MW505.60 g/mol
LogP5.96
Rot. Bonds10

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

[4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121457201) has the molecular formula C28H37F2NO5 and a molecular weight of 505.60 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121457201
Molecular FormulaC28H37F2NO5
Molecular Weight505.60 g/mol
Exact Mass505.26
IUPAC Name[4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(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-BHWOZTKKSA-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 [4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121457201) is [4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(Cc1ccc(F)cc1)C(C)(C)OCc1ccc(F)cc1.
What is the InChIKey of [4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OEZXHILNIOCNLV-BHWOZTKKSA-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 [4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-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 [4-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121457201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).