tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate

C21H38N4O4 — CID 86600933

IUPACtert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncc(C(C)NCCC(C)(C)C)o1
InChIInChI=1S/C21H38N4O4/c1-9-10-15(24-19(27)29-21(6,7)8)17(26)25-18-23-13-16(28-18)14(2)22-12-11-20(3,4)5/h13-15,22H,9-12H2,1-8H3,(H,24,27)(H,23,25,26)/t14?,15-/m0/s1
InChIKeyNYXHXLKNYNHVJN-LOACHALJSA-N
MW410.56 g/mol
LogP4.39
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 86600933) has the molecular formula C21H38N4O4 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID86600933
Molecular FormulaC21H38N4O4
Molecular Weight410.56 g/mol
Exact Mass410.29
IUPAC Nametert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncc(C(C)NCCC(C)(C)C)o1
InChIInChI=1S/C21H38N4O4/c1-9-10-15(24-19(27)29-21(6,7)8)17(26)25-18-23-13-16(28-18)14(2)22-12-11-20(3,4)5/h13-15,22H,9-12H2,1-8H3,(H,24,27)(H,23,25,26)/t14?,15-/m0/s1
InChIKeyNYXHXLKNYNHVJN-LOACHALJSA-N
XLogP4.39
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate
CID 69291730
methyl 2-methyl-2-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]imidazol-1-yl]propanoate
CID 124565539
methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate
CID 67163051
tert-butyl N-[1-(2,2-dimethylhydrazinyl)-1-oxopentan-2-yl]carbamate
CID 116849888
2-amino-N-(1-pentan-3-ylimidazol-4-yl)pentanamide;tert-butyl N-[1-oxo-1-[(1-pentan-3-ylimidazol-4-yl)amino]pentan-2-yl]carbamate
CID 160565867
tert-butyl N-[(2S)-5-amino-1-[(5-methyl-2-pyridinyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 166179112
methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate
CID 160923118
tert-butyl N-(2,2,6,6-tetramethyl-3-oxoheptan-4-yl)carbamate
CID 90394148
tert-butyl N-[1-(5-propan-2-ylfuran-2-yl)butyl]carbamate
CID 11492885
tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate
CID 158175189
tert-butyl N-[1-oxo-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-4-(tritylamino)butan-2-yl]carbamate
CID 87899893
(2R)-N-(5-tert-butyl-1,3-oxazol-2-yl)-2-chloropentanamide
CID 124500401

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 86600933) is tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate is CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncc(C(C)NCCC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is NYXHXLKNYNHVJN-LOACHALJSA-N. The full InChI is InChI=1S/C21H38N4O4/c1-9-10-15(24-19(27)29-21(6,7)8)17(26)25-18-23-13-16(28-18)14(2)22-12-11-20(3,4)5/h13-15,22H,9-12H2,1-8H3,(H,24,27)(H,23,25,26)/t14?,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 410.56 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 86600933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).