tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate

C17H30N2O6 — CID 173188802

IUPACtert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate
SMILESCON(C)C=CC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O6/c1-16(2,3)24-14(21)13(18-15(22)25-17(4,5)6)11-12(20)9-10-19(7)23-8/h9-10,13H,11H2,1-8H3,(H,18,22)
InChIKeyOHDHMQHHHIZTQM-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.19
Rot. Bonds7

About tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate

tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate (PubChem CID 173188802) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate.

Molecular Properties

Compound Nametert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate
PubChem CID173188802
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Nametert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate
SMILESCON(C)C=CC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O6/c1-16(2,3)24-14(21)13(18-15(22)25-17(4,5)6)11-12(20)9-10-19(7)23-8/h9-10,13H,11H2,1-8H3,(H,18,22)
InChIKeyOHDHMQHHHIZTQM-UHFFFAOYSA-N
XLogP2.19
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate
CID 23573256
tert-butyl (2R)-4-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 57382108
tert-butyl (2S,5E,7Z)-7-acetyl-8-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxonona-5,7-dienoate
CID 10834561
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 11244915
methyl (2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54302944
tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
CID 162162419
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 161344823
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate?
The IUPAC name of tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate (CID 173188802) is tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate.
What is the SMILES notation for tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate?
The canonical SMILES for tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate is CON(C)C=CC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate?
The InChIKey is OHDHMQHHHIZTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-16(2,3)24-14(21)13(18-15(22)25-17(4,5)6)11-12(20)9-10-19(7)23-8/h9-10,13H,11H2,1-8H3,(H,18,22).
What are the key properties of tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate?
tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate has a molecular weight of 358.44 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate is sourced from PubChem (CID 173188802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).