[(1S)-1-carboxy-3-methylbutyl]azanium nitrate

C6H14N2O5 — CID 139067720

IUPAC[(1S)-1-carboxy-3-methylbutyl]azanium nitrate
SMILESCC(C)C[C@H]([NH3+])C(=O)O.O=[N+]([O-])[O-]
InChIInChI=1S/C6H13NO2.NO3/c1-4(2)3-5(7)6(8)9;2-1(3)4/h4-5H,3,7H2,1-2H3,(H,8,9);/q;-1/p+1/t5-;/m0./s1
InChIKeyOPXZIYLQDYUMKJ-JEDNCBNOSA-O
MW194.19 g/mol
LogP-0.51
Rot. Bonds3

About [(1S)-1-carboxy-3-methylbutyl]azanium nitrate

[(1S)-1-carboxy-3-methylbutyl]azanium nitrate (PubChem CID 139067720) has the molecular formula C6H14N2O5 and a molecular weight of 194.19 g/mol. Its IUPAC name is [(1S)-1-carboxy-3-methylbutyl]azanium nitrate.

Molecular Properties

Compound Name[(1S)-1-carboxy-3-methylbutyl]azanium nitrate
PubChem CID139067720
Molecular FormulaC6H14N2O5
Molecular Weight194.19 g/mol
Exact Mass194.09
IUPAC Name[(1S)-1-carboxy-3-methylbutyl]azanium nitrate
SMILESCC(C)C[C@H]([NH3+])C(=O)O.O=[N+]([O-])[O-]
InChIInChI=1S/C6H13NO2.NO3/c1-4(2)3-5(7)6(8)9;2-1(3)4/h4-5H,3,7H2,1-2H3,(H,8,9);/q;-1/p+1/t5-;/m0./s1
InChIKeyOPXZIYLQDYUMKJ-JEDNCBNOSA-O
XLogP-0.51
TPSA131.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(1-carboxy-3-chlorobutyl)azanium
CID 135075357
[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]azanium
CID 7271814
[(1R)-2-azaniumyl-1-carboxyethyl]azanium
CID 102469878
[(3R)-1-hydroxy-5-methyl-2-oxohexan-3-yl]azanium chloride
CID 11446703
2-chloro-3-methyl-4-nitropentanoic acid
CID 88654606
[(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium
CID 23239200
[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium
CID 6994014
2-hydroxy-3-nitrobutanoic acid
CID 55299089
[(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate
CID 139064900
5-methyl-2-nitro-3-oxohexanoic acid
CID 130366368
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
potassium 5-methyl-3-(nitromethyl)hexanoic acid
CID 87239711

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-3-methylbutyl]azanium nitrate?
The IUPAC name of [(1S)-1-carboxy-3-methylbutyl]azanium nitrate (CID 139067720) is [(1S)-1-carboxy-3-methylbutyl]azanium nitrate.
What is the SMILES notation for [(1S)-1-carboxy-3-methylbutyl]azanium nitrate?
The canonical SMILES for [(1S)-1-carboxy-3-methylbutyl]azanium nitrate is CC(C)C[C@H]([NH3+])C(=O)O.O=[N+]([O-])[O-].
What is the InChIKey of [(1S)-1-carboxy-3-methylbutyl]azanium nitrate?
The InChIKey is OPXZIYLQDYUMKJ-JEDNCBNOSA-O. The full InChI is InChI=1S/C6H13NO2.NO3/c1-4(2)3-5(7)6(8)9;2-1(3)4/h4-5H,3,7H2,1-2H3,(H,8,9);/q;-1/p+1/t5-;/m0./s1.
What are the key properties of [(1S)-1-carboxy-3-methylbutyl]azanium nitrate?
[(1S)-1-carboxy-3-methylbutyl]azanium nitrate has a molecular weight of 194.19 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-3-methylbutyl]azanium nitrate is sourced from PubChem (CID 139067720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).