nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid

C6H13N3O8 — CID 118438191

IUPACnitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid
SMILESC[C@H](NCCCO[N+](=O)[O-])C(=O)O.O=[N+]([O-])O
InChIInChI=1S/C6H12N2O5.HNO3/c1-5(6(9)10)7-3-2-4-13-8(11)12;2-1(3)4/h5,7H,2-4H2,1H3,(H,9,10);(H,2,3,4)/t5-;/m0./s1
InChIKeyMXIZDUMJTOJUQL-JEDNCBNOSA-N
MW255.18 g/mol
LogP-0.70
Rot. Bonds7

About nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid

nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid (PubChem CID 118438191) has the molecular formula C6H13N3O8 and a molecular weight of 255.18 g/mol. Its IUPAC name is nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid.

Molecular Properties

Compound Namenitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid
PubChem CID118438191
Molecular FormulaC6H13N3O8
Molecular Weight255.18 g/mol
Exact Mass255.07
IUPAC Namenitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid
SMILESC[C@H](NCCCO[N+](=O)[O-])C(=O)O.O=[N+]([O-])O
InChIInChI=1S/C6H12N2O5.HNO3/c1-5(6(9)10)7-3-2-4-13-8(11)12;2-1(3)4/h5,7H,2-4H2,1H3,(H,9,10);(H,2,3,4)/t5-;/m0./s1
InChIKeyMXIZDUMJTOJUQL-JEDNCBNOSA-N
XLogP-0.70
TPSA165.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2R)-2-[3-(2-methoxyethoxy)propylamino]propanoic acid
CID 103410935
2-(pentylamino)propanoic acid
CID 43467235
2-(hexadecylamino)propanoic acid
CID 15919803
[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
(2S)-2-(4-aminobutylamino)propanoic acid
CID 45082347
(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 83194296
2-(methylamino)ethyl nitrate;bis(nitric acid)
CID 24840569
2-(4-aminopentylamino)propanoic acid
CID 142180855
CID 162321120
CID 162321120
2-(2-carbamoyloxyethylamino)propanoic acid
CID 83210628
2-amino-5-(1-carboxyethylamino)pentanoic acid
CID 22057595

Frequently Asked Questions

What is the IUPAC name of nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid?
The IUPAC name of nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid (CID 118438191) is nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid.
What is the SMILES notation for nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid?
The canonical SMILES for nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid is C[C@H](NCCCO[N+](=O)[O-])C(=O)O.O=[N+]([O-])O.
What is the InChIKey of nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid?
The InChIKey is MXIZDUMJTOJUQL-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H12N2O5.HNO3/c1-5(6(9)10)7-3-2-4-13-8(11)12;2-1(3)4/h5,7H,2-4H2,1H3,(H,9,10);(H,2,3,4)/t5-;/m0./s1.
What are the key properties of nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid?
nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid has a molecular weight of 255.18 g/mol, XLogP of -0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid is sourced from PubChem (CID 118438191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).