methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium

C14H27N3O5 — CID 10591867

IUPACmethylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium
SMILES[3H]C([3H])(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)/[N+]([O-])=N/C
InChIInChI=1S/C14H27N3O5/c1-13(2,3)21-11(18)10(8-9-17(20)15-7)16-12(19)22-14(4,5)6/h10H,8-9H2,1-7H3,(H,16,19)/b17-15-/t10-/m0/s1/i9T2
InChIKeyTVBWLBMGTIIHBY-HZTFUTFZSA-N
MW321.40 g/mol
LogP2.20
Rot. Bonds5

About methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium

methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium (PubChem CID 10591867) has the molecular formula C14H27N3O5 and a molecular weight of 321.40 g/mol. Its IUPAC name is methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium.

Molecular Properties

Compound Namemethylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium
PubChem CID10591867
Molecular FormulaC14H27N3O5
Molecular Weight321.40 g/mol
Exact Mass321.21
IUPAC Namemethylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium
SMILES[3H]C([3H])(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)/[N+]([O-])=N/C
InChIInChI=1S/C14H27N3O5/c1-13(2,3)21-11(18)10(8-9-17(20)15-7)16-12(19)22-14(4,5)6/h10H,8-9H2,1-7H3,(H,16,19)/b17-15-/t10-/m0/s1/i9T2
InChIKeyTVBWLBMGTIIHBY-HZTFUTFZSA-N
XLogP2.20
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate
CID 73006760
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S,5S)-5-chloro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 73294082
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride
CID 11110551

Frequently Asked Questions

What is the IUPAC name of methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium?
The IUPAC name of methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium (CID 10591867) is methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium.
What is the SMILES notation for methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium?
The canonical SMILES for methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium is [3H]C([3H])(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)/[N+]([O-])=N/C.
What is the InChIKey of methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium?
The InChIKey is TVBWLBMGTIIHBY-HZTFUTFZSA-N. The full InChI is InChI=1S/C14H27N3O5/c1-13(2,3)21-11(18)10(8-9-17(20)15-7)16-12(19)22-14(4,5)6/h10H,8-9H2,1-7H3,(H,16,19)/b17-15-/t10-/m0/s1/i9T2.
What are the key properties of methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium?
methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium has a molecular weight of 321.40 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium is sourced from PubChem (CID 10591867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).