tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate

C29H35F6NO5 — CID 135029836

IUPACtert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)CC[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C29H35F6NO5/c1-26(2,3)40-23(37)13-12-22(24(19-10-8-7-9-11-19)36-25(38)41-27(4,5)6)39-17-18-14-20(28(30,31)32)16-21(15-18)29(33,34)35/h7-11,14-16,22,24H,12-13,17H2,1-6H3,(H,36,38)/t22-,24?/m0/s1
InChIKeyZZCSPOVRKMPPJW-OWJIYDKWSA-N
MW591.59 g/mol
LogP8.00
Rot. Bonds9

About tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate

tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate (PubChem CID 135029836) has the molecular formula C29H35F6NO5 and a molecular weight of 591.59 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
PubChem CID135029836
Molecular FormulaC29H35F6NO5
Molecular Weight591.59 g/mol
Exact Mass591.24
IUPAC Nametert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)CC[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C29H35F6NO5/c1-26(2,3)40-23(37)13-12-22(24(19-10-8-7-9-11-19)36-25(38)41-27(4,5)6)39-17-18-14-20(28(30,31)32)16-21(15-18)29(33,34)35/h7-11,14-16,22,24H,12-13,17H2,1-6H3,(H,36,38)/t22-,24?/m0/s1
InChIKeyZZCSPOVRKMPPJW-OWJIYDKWSA-N
XLogP8.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-Butyl (2R)-{[(benzyloxy)carbonyl]amino}(phenyl)acetate
CID 42628242
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CID 86749049
Ethyl 3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazolidin-5-yl)-2,2-difluoropropanoate
CID 141503470
tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate
CID 134960160
benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate
CID 11750240
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 11797746
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-6-phenylpiperidin-3-yl]acetamide
CID 10289147
ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate
CID 14681394
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate
CID 19379320
5-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one
CID 19379327
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
CID 19968637
tert-butyl N-[2-[[2,3-bis(trifluoromethyl)phenyl]methoxy]-1-phenylpropyl]carbamate
CID 19968641

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The IUPAC name of tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate (CID 135029836) is tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The canonical SMILES for tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate is CC(C)(C)OC(=O)CC[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The InChIKey is ZZCSPOVRKMPPJW-OWJIYDKWSA-N. The full InChI is InChI=1S/C29H35F6NO5/c1-26(2,3)40-23(37)13-12-22(24(19-10-8-7-9-11-19)36-25(38)41-27(4,5)6)39-17-18-14-20(28(30,31)32)16-21(15-18)29(33,34)35/h7-11,14-16,22,24H,12-13,17H2,1-6H3,(H,36,38)/t22-,24?/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate has a molecular weight of 591.59 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate is sourced from PubChem (CID 135029836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).