tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate

C23H25ClN4O5 — CID 118191719

IUPACtert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)Cc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)no1
InChIInChI=1S/C23H25ClN4O5/c1-23(2,3)32-22(30)26-16(12-19(25)29)13-20-27-21(28-33-20)14-4-8-17(9-5-14)31-18-10-6-15(24)7-11-18/h4-11,16H,12-13H2,1-3H3,(H2,25,29)(H,26,30)/t16-/m0/s1
InChIKeyQHCZMHJNFWVJNM-INIZCTEOSA-N
MW472.93 g/mol
LogP4.49
Rot. Bonds8

About tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 118191719) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate
PubChem CID118191719
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Nametert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)Cc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)no1
InChIInChI=1S/C23H25ClN4O5/c1-23(2,3)32-22(30)26-16(12-19(25)29)13-20-27-21(28-33-20)14-4-8-17(9-5-14)31-18-10-6-15(24)7-11-18/h4-11,16H,12-13H2,1-3H3,(H2,25,29)(H,26,30)/t16-/m0/s1
InChIKeyQHCZMHJNFWVJNM-INIZCTEOSA-N
XLogP4.49
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid
CID 118166601
4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118166569
(3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118191712
tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate
CID 166021428
tert-butyl N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 90414461
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 175499157
benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166021450
tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 56770452
tert-butyl N-[(2R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-yl]carbamate
CID 170522304
ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate
CID 135255162
methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate
CID 87040359
tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 134443425

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate (CID 118191719) is tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(N)=O)Cc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)no1.
What is the InChIKey of tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate?
The InChIKey is QHCZMHJNFWVJNM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-23(2,3)32-22(30)26-16(12-19(25)29)13-20-27-21(28-33-20)14-4-8-17(9-5-14)31-18-10-6-15(24)7-11-18/h4-11,16H,12-13H2,1-3H3,(H2,25,29)(H,26,30)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 472.93 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118191719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).