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

C14H24N2O4 — CID 91692137

IUPACtert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate
SMILESCC(=O)/C=C/[C@H](C)NC(=O)[C@H](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+/t9-,11-/m0/s1
InChIKeyBMJWIWIWVGOPSJ-QARYBLBWSA-N
MW284.36 g/mol
LogP1.55
Rot. Bonds5

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

tert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate (PubChem CID 91692137) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate
PubChem CID91692137
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate
SMILESCC(=O)/C=C/[C@H](C)NC(=O)[C@H](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+/t9-,11-/m0/s1
InChIKeyBMJWIWIWVGOPSJ-QARYBLBWSA-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'}

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

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Related Compounds

CID 88908729
CID 88908729
CID 5365156
CID 5365156
CID 11659068
CID 11659068
CID 16059007
CID 16059007
CID 134977464
CID 134977464
CID 5364126
CID 5364126
CID 5364128
CID 5364128
CID 5364129
CID 5364129
CID 10943820
CID 10943820
CID 91692133
CID 91692133
CID 18607032
CID 18607032
CID 22897311
CID 22897311

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate (CID 91692137) is tert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate is CC(=O)/C=C/[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is BMJWIWIWVGOPSJ-QARYBLBWSA-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+/t9-,11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-[[(E,2S)-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-[(2S)-1-oxo-1-[[(E,2S)-5-oxohex-3-en-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 91692137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).