methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate

C16H34N4O10 — CID 158396182

IUPACmethane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate
SMILESC.CC(C)C(N)C(=O)OCCCO[N+](=O)[O-].CC(C)C(N)C(=O)OCCO[N+](=O)[O-]
InChIInChI=1S/C8H16N2O5.C7H14N2O5.CH4/c1-6(2)7(9)8(11)14-4-3-5-15-10(12)13;1-5(2)6(8)7(10)13-3-4-14-9(11)12;/h6-7H,3-5,9H2,1-2H3;5-6H,3-4,8H2,1-2H3;1H4
InChIKeyGXOMGKVRUHWJCE-UHFFFAOYSA-N
MW442.47 g/mol
LogP0.47
Rot. Bonds13

About methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate

methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate (PubChem CID 158396182) has the molecular formula C16H34N4O10 and a molecular weight of 442.47 g/mol. Its IUPAC name is methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Namemethane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate
PubChem CID158396182
Molecular FormulaC16H34N4O10
Molecular Weight442.47 g/mol
Exact Mass442.23
IUPAC Namemethane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate
SMILESC.CC(C)C(N)C(=O)OCCCO[N+](=O)[O-].CC(C)C(N)C(=O)OCCO[N+](=O)[O-]
InChIInChI=1S/C8H16N2O5.C7H14N2O5.CH4/c1-6(2)7(9)8(11)14-4-3-5-15-10(12)13;1-5(2)6(8)7(10)13-3-4-14-9(11)12;/h6-7H,3-5,9H2,1-2H3;5-6H,3-4,8H2,1-2H3;1H4
InChIKeyGXOMGKVRUHWJCE-UHFFFAOYSA-N
XLogP0.47
TPSA209.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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

pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
3-iodopropyl (2R)-2-amino-3-methylbutanoate
CID 90070653
5-hydroxypentyl (2R)-2-amino-3-methylbutanoate
CID 87078511
dodecyl 2-amino-3-methylbutanoate
CID 6453804
bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate
CID 58165121
2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate
CID 59287628
bis(3-nitrooxypropyl) (E)-but-2-enedioate
CID 150060929
2-ethoxyethyl 2-amino-3-methylbutanoate
CID 61276999
2-butoxyethyl (2R)-2-amino-3-methylbutanoate
CID 79009790
[(3aR,6aR)-6-(2-amino-3-methylbutanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-nitrooxyhexanoate
CID 142489478
3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 141103921
2-(methylamino)ethyl 2-amino-3-methylbutanoate
CID 72523693

Frequently Asked Questions

What is the IUPAC name of methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate?
The IUPAC name of methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate (CID 158396182) is methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate.
What is the SMILES notation for methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate?
The canonical SMILES for methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate is C.CC(C)C(N)C(=O)OCCCO[N+](=O)[O-].CC(C)C(N)C(=O)OCCO[N+](=O)[O-].
What is the InChIKey of methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate?
The InChIKey is GXOMGKVRUHWJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5.C7H14N2O5.CH4/c1-6(2)7(9)8(11)14-4-3-5-15-10(12)13;1-5(2)6(8)7(10)13-3-4-14-9(11)12;/h6-7H,3-5,9H2,1-2H3;5-6H,3-4,8H2,1-2H3;1H4.
What are the key properties of methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate?
methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate has a molecular weight of 442.47 g/mol, XLogP of 0.47, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 158396182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).