(2S)-3-methyl-2-nitrooxybutanoic acid

C5H9NO5 — CID 59178206

IUPAC(2S)-3-methyl-2-nitrooxybutanoic acid
SMILESCC(C)[C@H](O[N+](=O)[O-])C(=O)O
InChIInChI=1S/C5H9NO5/c1-3(2)4(5(7)8)11-6(9)10/h3-4H,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyCCKPHGGNTPAJHG-BYPYZUCNSA-N
MW163.13 g/mol
LogP0.30
Rot. Bonds4

About (2S)-3-methyl-2-nitrooxybutanoic acid

(2S)-3-methyl-2-nitrooxybutanoic acid (PubChem CID 59178206) has the molecular formula C5H9NO5 and a molecular weight of 163.13 g/mol. Its IUPAC name is (2S)-3-methyl-2-nitrooxybutanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-nitrooxybutanoic acid
PubChem CID59178206
Molecular FormulaC5H9NO5
Molecular Weight163.13 g/mol
Exact Mass163.05
IUPAC Name(2S)-3-methyl-2-nitrooxybutanoic acid
SMILESCC(C)[C@H](O[N+](=O)[O-])C(=O)O
InChIInChI=1S/C5H9NO5/c1-3(2)4(5(7)8)11-6(9)10/h3-4H,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyCCKPHGGNTPAJHG-BYPYZUCNSA-N
XLogP0.30
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 50.30
H-Bond Donors ≤ 51
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

(3S)-3-methylsulfonyl-2-nitrooxybutanoic acid
CID 87311389
[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010
(4-hydroxy-2,5-dioxohexan-3-yl) nitrate
CID 71446575
5-methyl-4-nitrooxyhexanoic acid
CID 87960888
methane;2-nitrooxybutanoic acid
CID 173056358
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880
2-hydroxy-3-nitrobutanoic acid
CID 55299089
2-nitrooxyhexanoic acid
CID 13130235
2-methylpropanoic acid;ruthenium
CID 88674751
3-methyl-2-prop-2-enoxybutanoic acid
CID 43128752
3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 178027631
3-methylbutan-2-yl (3R)-3-nitrooxybutanoate
CID 59614851

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-nitrooxybutanoic acid?
The IUPAC name of (2S)-3-methyl-2-nitrooxybutanoic acid (CID 59178206) is (2S)-3-methyl-2-nitrooxybutanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-nitrooxybutanoic acid?
The canonical SMILES for (2S)-3-methyl-2-nitrooxybutanoic acid is CC(C)[C@H](O[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-nitrooxybutanoic acid?
The InChIKey is CCKPHGGNTPAJHG-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9NO5/c1-3(2)4(5(7)8)11-6(9)10/h3-4H,1-2H3,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-3-methyl-2-nitrooxybutanoic acid?
(2S)-3-methyl-2-nitrooxybutanoic acid has a molecular weight of 163.13 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-nitrooxybutanoic acid is sourced from PubChem (CID 59178206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).