1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C19H33N3O13 — CID 58812436

IUPAC1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O13/c1-17(2,3)34-15(25)13(20-16(26)35-18(4,5)6)7-8-14(24)31-10-19(9-23,11-32-21(27)28)12-33-22(29)30/h13,23H,7-12H2,1-6H3,(H,20,26)/t13-/m0/s1
InChIKeyLLDWNOWLQSFCOD-ZDUSSCGKSA-N
MW511.48 g/mol
LogP0.94
Rot. Bonds14

About 1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 58812436) has the molecular formula C19H33N3O13 and a molecular weight of 511.48 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID58812436
Molecular FormulaC19H33N3O13
Molecular Weight511.48 g/mol
Exact Mass511.20
IUPAC Name1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O13/c1-17(2,3)34-15(25)13(20-16(26)35-18(4,5)6)7-8-14(24)31-10-19(9-23,11-32-21(27)28)12-33-22(29)30/h13,23H,7-12H2,1-6H3,(H,20,26)/t13-/m0/s1
InChIKeyLLDWNOWLQSFCOD-ZDUSSCGKSA-N
XLogP0.94
TPSA215.90 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59287598
1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89377017
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate
CID 73006760
5-O-(2-acetamidoethyl) 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88935058
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11677249
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)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 11244915

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 58812436) is 1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is LLDWNOWLQSFCOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H33N3O13/c1-17(2,3)34-15(25)13(20-16(26)35-18(4,5)6)7-8-14(24)31-10-19(9-23,11-32-21(27)28)12-33-22(29)30/h13,23H,7-12H2,1-6H3,(H,20,26)/t13-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 511.48 g/mol, XLogP of 0.94, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 58812436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).