3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid

C9H15N3O9 — CID 140866890

IUPAC3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C9H15N3O9/c13-8(10-5-4-9(14)15)3-1-2-7(21-12(18)19)6-20-11(16)17/h7H,1-6H2,(H,10,13)(H,14,15)/t7-/m0/s1
InChIKeyOBOUMIHVNHODNT-ZETCQYMHSA-N
MW309.23 g/mol
LogP-0.47
Rot. Bonds12

About 3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid

3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid (PubChem CID 140866890) has the molecular formula C9H15N3O9 and a molecular weight of 309.23 g/mol. Its IUPAC name is 3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid
PubChem CID140866890
Molecular FormulaC9H15N3O9
Molecular Weight309.23 g/mol
Exact Mass309.08
IUPAC Name3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C9H15N3O9/c13-8(10-5-4-9(14)15)3-1-2-7(21-12(18)19)6-20-11(16)17/h7H,1-6H2,(H,10,13)(H,14,15)/t7-/m0/s1
InChIKeyOBOUMIHVNHODNT-ZETCQYMHSA-N
XLogP-0.47
TPSA171.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dinitrooxyhexanoylamino)acetic acid
CID 145162002
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid
CID 91548180
[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate
CID 53230735
[6-[2-[2-[2-(2-hydroxy-4-methoxy-3-methylanilino)-2-oxoethoxy]ethoxy]ethylamino]-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145463230
3-(5-aminohexanoylamino)propanoic acid
CID 82851454
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53373324
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate
CID 58209361
[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
CID 123194109
(1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid
CID 11485914
2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid
CID 160941839

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid (CID 140866890) is 3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid is O=C(O)CCNC(=O)CCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid?
The InChIKey is OBOUMIHVNHODNT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N3O9/c13-8(10-5-4-9(14)15)3-1-2-7(21-12(18)19)6-20-11(16)17/h7H,1-6H2,(H,10,13)(H,14,15)/t7-/m0/s1.
What are the key properties of 3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid?
3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid has a molecular weight of 309.23 g/mol, XLogP of -0.47, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid is sourced from PubChem (CID 140866890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).