2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid

C12H21N3O10 — CID 160941839

IUPAC2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid
SMILESCC(OC(=O)CCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])C(N)C(=O)O
InChIInChI=1S/C12H21N3O10/c1-8(11(13)12(17)18)24-10(16)6-4-2-3-5-9(25-15(21)22)7-23-14(19)20/h8-9,11H,2-7,13H2,1H3,(H,17,18)
InChIKeyMNDYBKBVMWITBN-UHFFFAOYSA-N
MW367.31 g/mol
LogP0.07
Rot. Bonds14

About 2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid

2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid (PubChem CID 160941839) has the molecular formula C12H21N3O10 and a molecular weight of 367.31 g/mol. Its IUPAC name is 2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid.

Molecular Properties

Compound Name2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid
PubChem CID160941839
Molecular FormulaC12H21N3O10
Molecular Weight367.31 g/mol
Exact Mass367.12
IUPAC Name2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid
SMILESCC(OC(=O)CCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])C(N)C(=O)O
InChIInChI=1S/C12H21N3O10/c1-8(11(13)12(17)18)24-10(16)6-4-2-3-5-9(25-15(21)22)7-23-14(19)20/h8-9,11H,2-7,13H2,1H3,(H,17,18)
InChIKeyMNDYBKBVMWITBN-UHFFFAOYSA-N
XLogP0.07
TPSA194.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

(2S)-2-amino-3-octanoyloxybutanoic acid
CID 141246008
2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53373324
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
CID 123194109
1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate
CID 141204995
5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate
CID 137357588
(2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate
CID 132647917
[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate
CID 53230735
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
2-(5,6-dinitrooxyhexanoylamino)acetic acid
CID 145162002
zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride
CID 158644185
3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid
CID 140866890

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid?
The IUPAC name of 2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid (CID 160941839) is 2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid.
What is the SMILES notation for 2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid?
The canonical SMILES for 2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid is CC(OC(=O)CCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid?
The InChIKey is MNDYBKBVMWITBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O10/c1-8(11(13)12(17)18)24-10(16)6-4-2-3-5-9(25-15(21)22)7-23-14(19)20/h8-9,11H,2-7,13H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid?
2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid has a molecular weight of 367.31 g/mol, XLogP of 0.07, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid is sourced from PubChem (CID 160941839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).