bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate

C12H21N3O10 — CID 58165121

IUPACbis(4-nitrooxybutyl) (2S)-2-aminobutanedioate
SMILESN[C@@H](CC(=O)OCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C12H21N3O10/c13-10(12(17)23-6-2-4-8-25-15(20)21)9-11(16)22-5-1-3-7-24-14(18)19/h10H,1-9,13H2/t10-/m0/s1
InChIKeyJOAADICTYQNPOM-JTQLQIEISA-N
MW367.31 g/mol
LogP-0.23
Rot. Bonds15

About bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate

bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate (PubChem CID 58165121) has the molecular formula C12H21N3O10 and a molecular weight of 367.31 g/mol. Its IUPAC name is bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate.

Molecular Properties

Compound Namebis(4-nitrooxybutyl) (2S)-2-aminobutanedioate
PubChem CID58165121
Molecular FormulaC12H21N3O10
Molecular Weight367.31 g/mol
Exact Mass367.12
IUPAC Namebis(4-nitrooxybutyl) (2S)-2-aminobutanedioate
SMILESN[C@@H](CC(=O)OCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C12H21N3O10/c13-10(12(17)23-6-2-4-8-25-15(20)21)9-11(16)22-5-1-3-7-24-14(18)19/h10H,1-9,13H2/t10-/m0/s1
InChIKeyJOAADICTYQNPOM-JTQLQIEISA-N
XLogP-0.23
TPSA183.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489
2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid
CID 59287601
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CID 141103921
methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate
CID 158396182
bis(3-nitrooxypropyl) (E)-but-2-enedioate
CID 150060929
3-nitrooxypropyl heptanoate
CID 143381439
4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid
CID 89078958
4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 59287782
2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate
CID 59287675
2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid
CID 59287757
8-nitrooxyoctyl prop-2-enoate;hydrochloride
CID 141040606
(3S)-3-amino-4-hexoxy-4-oxobutanoate
CID 71371334

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate?
The IUPAC name of bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate (CID 58165121) is bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate.
What is the SMILES notation for bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate?
The canonical SMILES for bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate is N[C@@H](CC(=O)OCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate?
The InChIKey is JOAADICTYQNPOM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O10/c13-10(12(17)23-6-2-4-8-25-15(20)21)9-11(16)22-5-1-3-7-24-14(18)19/h10H,1-9,13H2/t10-/m0/s1.
What are the key properties of bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate?
bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate has a molecular weight of 367.31 g/mol, XLogP of -0.23, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate is sourced from PubChem (CID 58165121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).