tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate

C21H27N3O4 — CID 176584871

IUPACtert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1cccc(-c2noc(C3CC3)n2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O4/c1-12(2)16(20(26)27-21(3,4)5)22-18(25)15-8-6-7-14(11-15)17-23-19(28-24-17)13-9-10-13/h6-8,11-13,16H,9-10H2,1-5H3,(H,22,25)/t16-/m0/s1
InChIKeyHOCDLIUQGMCRAX-INIZCTEOSA-N
MW385.46 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate (PubChem CID 176584871) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate
PubChem CID176584871
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nametert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1cccc(-c2noc(C3CC3)n2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O4/c1-12(2)16(20(26)27-21(3,4)5)22-18(25)15-8-6-7-14(11-15)17-23-19(28-24-17)13-9-10-13/h6-8,11-13,16H,9-10H2,1-5H3,(H,22,25)/t16-/m0/s1
InChIKeyHOCDLIUQGMCRAX-INIZCTEOSA-N
XLogP3.71
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[2-(methylamino)propyl]benzamide
CID 120829153
3-[5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 53006013
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-propylsulfonylbenzamide
CID 99812815
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dimethoxybenzamide
CID 53041755
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(2R,4R)-2-(2-methylpropyl)oxan-4-yl]benzamide
CID 97338297
1-tert-butyl-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 75379397
3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-(4-sulfamoylphenyl)benzamide
CID 50778913
3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-(2,5-dimethoxyphenyl)benzamide
CID 50779005
N-[1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 134477579
3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-(4-ethylphenyl)benzamide
CID 50779132
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzamide
CID 119046373
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 125147195

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate (CID 176584871) is tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1cccc(-c2noc(C3CC3)n2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is HOCDLIUQGMCRAX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-12(2)16(20(26)27-21(3,4)5)22-18(25)15-8-6-7-14(11-15)17-23-19(28-24-17)13-9-10-13/h6-8,11-13,16H,9-10H2,1-5H3,(H,22,25)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 385.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 176584871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).