benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

C26H27F6NO6 — CID 155097896

IUPACbenzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6NO6/c1-24(2,3)39-23(36)33-20(9-10-22(35)38-14-16-7-5-4-6-8-16)21(34)15-37-19-12-17(25(27,28)29)11-18(13-19)26(30,31)32/h4-8,11-13,20H,9-10,14-15H2,1-3H3,(H,33,36)/t20-/m0/s1
InChIKeyKUGPFLOUJHSXHG-FQEVSTJZSA-N
MW563.49 g/mol
LogP6.09
Rot. Bonds10

About benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (PubChem CID 155097896) has the molecular formula C26H27F6NO6 and a molecular weight of 563.49 g/mol. Its IUPAC name is benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.

Molecular Properties

Compound Namebenzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
PubChem CID155097896
Molecular FormulaC26H27F6NO6
Molecular Weight563.49 g/mol
Exact Mass563.17
IUPAC Namebenzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6NO6/c1-24(2,3)39-23(36)33-20(9-10-22(35)38-14-16-7-5-4-6-8-16)21(34)15-37-19-12-17(25(27,28)29)11-18(13-19)26(30,31)32/h4-8,11-13,20H,9-10,14-15H2,1-3H3,(H,33,36)/t20-/m0/s1
InChIKeyKUGPFLOUJHSXHG-FQEVSTJZSA-N
XLogP6.09
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate with MolForge

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Related Compounds

5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
5-O-benzyl 1-O-(3-methylbutyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 70811241
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 67675694
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The IUPAC name of benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (CID 155097896) is benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.
What is the SMILES notation for benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The canonical SMILES for benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The InChIKey is KUGPFLOUJHSXHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27F6NO6/c1-24(2,3)39-23(36)33-20(9-10-22(35)38-14-16-7-5-4-6-8-16)21(34)15-37-19-12-17(25(27,28)29)11-18(13-19)26(30,31)32/h4-8,11-13,20H,9-10,14-15H2,1-3H3,(H,33,36)/t20-/m0/s1.
What are the key properties of benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate has a molecular weight of 563.49 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is sourced from PubChem (CID 155097896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).