tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate

C14H24N2O4 — CID 5364129

IUPACtert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate
SMILESCC(=O)/C=C/C(C)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O4/c1-9(7-8-10(2)17)15-12(18)11(3)16-13(19)20-14(4,5)6/h7-9,11H,1-6H3,(H,15,18)(H,16,19)/b8-7+
InChIKeyBMJWIWIWVGOPSJ-BQYQJAHWSA-N
MW284.36 g/mol
LogP1.55
Rot. Bonds5

About tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate (PubChem CID 5364129) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate
PubChem CID5364129
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate
SMILESCC(=O)/C=C/C(C)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O4/c1-9(7-8-10(2)17)15-12(18)11(3)16-13(19)20-14(4,5)6/h7-9,11H,1-6H3,(H,15,18)(H,16,19)/b8-7+
InChIKeyBMJWIWIWVGOPSJ-BQYQJAHWSA-N
XLogP1.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 88908729
tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate
CID 5365156
tert-butyl N-[(Z,2S)-4-methyl-5-oxo-5-(propan-2-ylamino)pent-3-en-2-yl]carbamate
CID 11659068
tert-butyl N-[(1S,6R)-6-acetamido-5-oxocyclohex-3-en-1-yl]carbamate
CID 16059007
methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate
CID 134977464
3-(E)-Octen-2-one, (5S)-5-[1-(t-butoxycarbonylamino)ethylcarbonylamino]-7-methyl-
CID 5364126
Ethyl (2E)-4-((2-[(tert-butoxycarbonyl)amino]propanoyl)amino)-2-pentenoate
CID 5364128
(E)-3-Hexen-2-one, 5-(5S)-[(t-butoxycarbonyl)amino]-
CID 10943820
2-(E)-Pentenoic acid, (4S)-4-[(t-butoxycarbonyl-(S)-alanyl)amino]-, ethyl ester
CID 91692133
3-(E)-Hexen-2-one, (5S)-5-[(t-butoxycarbonyl-(S)-alanyl)amino]-
CID 91692137
t-butyl (3R,4S)-4-[(E)-2-carbamoylvinyl]-2-oxo-3-azetidinecarbamate
CID 18607032
tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate
CID 22897311

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate (CID 5364129) is tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate is CC(=O)/C=C/C(C)NC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is BMJWIWIWVGOPSJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-9(7-8-10(2)17)15-12(18)11(3)16-13(19)20-14(4,5)6/h7-9,11H,1-6H3,(H,15,18)(H,16,19)/b8-7+.
What are the key properties of tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 284.36 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[[(E)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 5364129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).