tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate

C33H42N2O7 — CID 70830765

IUPACtert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C(=O)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H42N2O7/c1-22-26(34-29(40-22)24-12-9-8-10-13-24)20-21-39-25-18-16-23(17-19-25)28(36)15-11-14-27(30(37)41-32(2,3)4)35-31(38)42-33(5,6)7/h8-10,12-13,16-19,27H,11,14-15,20-21H2,1-7H3,(H,35,38)/t27-/m0/s1
InChIKeyYYXXJWSAKUWDGR-MHZLTWQESA-N
MW578.71 g/mol
LogP6.86
Rot. Bonds12

About tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate

tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate (PubChem CID 70830765) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
PubChem CID70830765
Molecular FormulaC33H42N2O7
Molecular Weight578.71 g/mol
Exact Mass578.30
IUPAC Nametert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C(=O)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H42N2O7/c1-22-26(34-29(40-22)24-12-9-8-10-13-24)20-21-39-25-18-16-23(17-19-25)28(36)15-11-14-27(30(37)41-32(2,3)4)35-31(38)42-33(5,6)7/h8-10,12-13,16-19,27H,11,14-15,20-21H2,1-7H3,(H,35,38)/t27-/m0/s1
InChIKeyYYXXJWSAKUWDGR-MHZLTWQESA-N
XLogP6.86
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate
CID 142189302
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70227408
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
[3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87611767
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfamoyl]benzoic acid
CID 22087435
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
ethyl (2S)-2-(ethylamino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;hydrochloride
CID 139706678
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?
The IUPAC name of tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate (CID 70830765) is tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate.
What is the SMILES notation for tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?
The canonical SMILES for tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C(=O)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?
The InChIKey is YYXXJWSAKUWDGR-MHZLTWQESA-N. The full InChI is InChI=1S/C33H42N2O7/c1-22-26(34-29(40-22)24-12-9-8-10-13-24)20-21-39-25-18-16-23(17-19-25)28(36)15-11-14-27(30(37)41-32(2,3)4)35-31(38)42-33(5,6)7/h8-10,12-13,16-19,27H,11,14-15,20-21H2,1-7H3,(H,35,38)/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?
tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate has a molecular weight of 578.71 g/mol, XLogP of 6.86, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate is sourced from PubChem (CID 70830765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).