tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate

C17H28N4O5 — CID 118061279

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate
SMILESCn1ccc(NC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H28N4O5/c1-16(2,3)25-14(23)11(18-15(24)26-17(4,5)6)10-13(22)19-12-8-9-21(7)20-12/h8-9,11H,10H2,1-7H3,(H,18,24)(H,19,20,22)
InChIKeyCEMDRHUYYXJVHF-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.98
Rot. Bonds5

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate (PubChem CID 118061279) has the molecular formula C17H28N4O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate
PubChem CID118061279
Molecular FormulaC17H28N4O5
Molecular Weight368.43 g/mol
Exact Mass368.21
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate
SMILESCn1ccc(NC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H28N4O5/c1-16(2,3)25-14(23)11(18-15(24)26-17(4,5)6)10-13(22)19-12-8-9-21(7)20-12/h8-9,11H,10H2,1-7H3,(H,18,24)(H,19,20,22)
InChIKeyCEMDRHUYYXJVHF-UHFFFAOYSA-N
XLogP1.98
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate with MolForge

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Related Compounds

3,3-difluoro-N-(1-methylpyrazol-3-yl)propanamide
CID 177229835
tert-butyl N-[1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 130470626
methyl N-(1-methylpyrazol-3-yl)carbamate
CID 12774707
tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate
CID 71476849
(2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid
CID 63717738
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate
CID 53258913
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]cyclobutyl]carbamate
CID 67230308
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361
tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-methoxycyclobutyl]carbamate
CID 67237770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate (CID 118061279) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate is Cn1ccc(NC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate?
The InChIKey is CEMDRHUYYXJVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O5/c1-16(2,3)25-14(23)11(18-15(24)26-17(4,5)6)10-13(22)19-12-8-9-21(7)20-12/h8-9,11H,10H2,1-7H3,(H,18,24)(H,19,20,22).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate has a molecular weight of 368.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 118061279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).