tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate

C26H33N3O4 — CID 118429657

IUPACtert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate
SMILESCc1cc(-c2ccc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(-c3ccno3)c2)ccn1
InChIInChI=1S/C26H33N3O4/c1-17(2)13-21(29-25(30)32-26(4,5)6)16-31-23-8-7-19(20-9-11-27-18(3)14-20)15-22(23)24-10-12-28-33-24/h7-12,14-15,17,21H,13,16H2,1-6H3,(H,29,30)/t21-/m0/s1
InChIKeyAWNJNDPHJHDKRD-NRFANRHFSA-N
MW451.57 g/mol
LogP6.03
Rot. Bonds8

About tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate (PubChem CID 118429657) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate
PubChem CID118429657
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate
SMILESCc1cc(-c2ccc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(-c3ccno3)c2)ccn1
InChIInChI=1S/C26H33N3O4/c1-17(2)13-21(29-25(30)32-26(4,5)6)16-31-23-8-7-19(20-9-11-27-18(3)14-20)15-22(23)24-10-12-28-33-24/h7-12,14-15,17,21H,13,16H2,1-6H3,(H,29,30)/t21-/m0/s1
InChIKeyAWNJNDPHJHDKRD-NRFANRHFSA-N
XLogP6.03
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 123459257
tert-butyl N-[(2S)-1-[4-(2-amino-4-pyridinyl)-2-fluorophenoxy]-4-methylpentan-2-yl]carbamate
CID 140845652
tert-butyl N-[1-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 123905795
tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 118429632
methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate
CID 145286473
tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
CID 90069420
tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
CID 123468016
tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 178093912
tert-butyl N-[(2S)-1-(2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 86710415
tert-butyl N-[(2S)-1-[(2-acetamido-7-methyl-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
CID 86724451
tert-butyl N-[(1S)-1-(2-fluoro-4-pyridinyl)-3-methylbutyl]carbamate
CID 146165264
8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
CID 158465114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate (CID 118429657) is tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate is Cc1cc(-c2ccc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(-c3ccno3)c2)ccn1.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate?
The InChIKey is AWNJNDPHJHDKRD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-17(2)13-21(29-25(30)32-26(4,5)6)16-31-23-8-7-19(20-9-11-27-18(3)14-20)15-22(23)24-10-12-28-33-24/h7-12,14-15,17,21H,13,16H2,1-6H3,(H,29,30)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate has a molecular weight of 451.57 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate is sourced from PubChem (CID 118429657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).