bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C18H31N3O12 — CID 59287598

IUPACbis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C18H31N3O12/c1-18(2,3)33-17(24)19-14(16(23)30-11-5-7-13-32-21(27)28)8-9-15(22)29-10-4-6-12-31-20(25)26/h14H,4-13H2,1-3H3,(H,19,24)/t14-/m0/s1
InChIKeyMOZAPFUUJRRGIS-AWEZNQCLSA-N
MW481.46 g/mol
LogP1.72
Rot. Bonds17

About bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 59287598) has the molecular formula C18H31N3O12 and a molecular weight of 481.46 g/mol. Its IUPAC name is bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namebis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID59287598
Molecular FormulaC18H31N3O12
Molecular Weight481.46 g/mol
Exact Mass481.19
IUPAC Namebis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C18H31N3O12/c1-18(2,3)33-17(24)19-14(16(23)30-11-5-7-13-32-21(27)28)8-9-15(22)29-10-4-6-12-31-20(25)26/h14H,4-13H2,1-3H3,(H,19,24)/t14-/m0/s1
InChIKeyMOZAPFUUJRRGIS-AWEZNQCLSA-N
XLogP1.72
TPSA195.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58812436
4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 59287782
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
CID 86651439
bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11677249
(2R)-5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 13190153
5-O-(2-acetamidoethyl) 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88935058
3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 170066211
1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89377017
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid
CID 59287676
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate
CID 73006760
1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate
CID 169008532

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 59287598) is bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is MOZAPFUUJRRGIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H31N3O12/c1-18(2,3)33-17(24)19-14(16(23)30-11-5-7-13-32-21(27)28)8-9-15(22)29-10-4-6-12-31-20(25)26/h14H,4-13H2,1-3H3,(H,19,24)/t14-/m0/s1.
What are the key properties of bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 481.46 g/mol, XLogP of 1.72, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 59287598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).