tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate

C21H28ClN3O4 — CID 86956636

IUPACtert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(CNC(=O)Cc1coc(-c2ccc(Cl)cc2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H28ClN3O4/c1-13(2)17(25-20(27)29-21(3,4)5)11-23-18(26)10-16-12-28-19(24-16)14-6-8-15(22)9-7-14/h6-9,12-13,17H,10-11H2,1-5H3,(H,23,26)(H,25,27)
InChIKeyXEENDEYPWAZUJV-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.20
Rot. Bonds7

About tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate (PubChem CID 86956636) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate
PubChem CID86956636
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Nametert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(CNC(=O)Cc1coc(-c2ccc(Cl)cc2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H28ClN3O4/c1-13(2)17(25-20(27)29-21(3,4)5)11-23-18(26)10-16-12-28-19(24-16)14-6-8-15(22)9-7-14/h6-9,12-13,17H,10-11H2,1-5H3,(H,23,26)(H,25,27)
InChIKeyXEENDEYPWAZUJV-UHFFFAOYSA-N
XLogP4.20
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate with MolForge

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Related Compounds

3-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 84588911
tert-butyl N-[(2R)-3-methyl-1-[(2-phenylacetyl)amino]butan-2-yl]carbamate
CID 86611436
2-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 119212020
N-(3-amino-2-methylpropyl)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]acetamide;dihydrochloride
CID 119998364
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 56826461
2-methyl-N-[2-[[2-(2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]propanamide
CID 39436445
(2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid
CID 83193093
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 109388558
2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-hydroxy-4-methylpentyl)acetamide
CID 111460664
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-N-(3-methylpiperidin-4-yl)acetamide
CID 120556031
methyl 3-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-(3-methoxyphenyl)butanoate
CID 91650334
N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 60682858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate (CID 86956636) is tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate is CC(C)C(CNC(=O)Cc1coc(-c2ccc(Cl)cc2)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate?
The InChIKey is XEENDEYPWAZUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-13(2)17(25-20(27)29-21(3,4)5)11-23-18(26)10-16-12-28-19(24-16)14-6-8-15(22)9-7-14/h6-9,12-13,17H,10-11H2,1-5H3,(H,23,26)(H,25,27).
What are the key properties of tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 421.93 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 86956636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).