(2S,3R)-2-amino-3-hydroperoxybutanoic acid

C4H9NO4 — CID 87435001

IUPAC(2S,3R)-2-amino-3-hydroperoxybutanoic acid
SMILESC[C@@H](OO)[C@H](N)C(=O)O
InChIInChI=1S/C4H9NO4/c1-2(9-8)3(5)4(6)7/h2-3,8H,5H2,1H3,(H,6,7)/t2-,3+/m1/s1
InChIKeyCWDIQVCZLHPNRU-GBXIJSLDSA-N
MW135.12 g/mol
LogP-0.72
Rot. Bonds3

About (2S,3R)-2-amino-3-hydroperoxybutanoic acid

(2S,3R)-2-amino-3-hydroperoxybutanoic acid (PubChem CID 87435001) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroperoxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroperoxybutanoic acid
PubChem CID87435001
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Name(2S,3R)-2-amino-3-hydroperoxybutanoic acid
SMILESC[C@@H](OO)[C@H](N)C(=O)O
InChIInChI=1S/C4H9NO4/c1-2(9-8)3(5)4(6)7/h2-3,8H,5H2,1H3,(H,6,7)/t2-,3+/m1/s1
InChIKeyCWDIQVCZLHPNRU-GBXIJSLDSA-N
XLogP-0.72
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-acetyloxy-2-aminobutanoic acid
CID 87141229
(2S)-2-amino-3-ethoxybutanoic acid
CID 22301551
2-amino-3-phosphonooxybutanoic acid
CID 1016
(2S,3R)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxybutanoyl]oxybutanoic acid
CID 87087959
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
(2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride
CID 87642721
(2S)-2-amino-3-methylbutanoic acid;silyloxysilane
CID 173116914
(2S,3R)-2-amino-3-tert-butylperoxybutanoic acid
CID 54222971
(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoic acid
CID 54372856
(2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate
CID 132647917
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
(2R,3R)-2,3-diaminobutanoic acid;dihydrochloride
CID 71463685

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroperoxybutanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-hydroperoxybutanoic acid (CID 87435001) is (2S,3R)-2-amino-3-hydroperoxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroperoxybutanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-hydroperoxybutanoic acid is C[C@@H](OO)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-hydroperoxybutanoic acid?
The InChIKey is CWDIQVCZLHPNRU-GBXIJSLDSA-N. The full InChI is InChI=1S/C4H9NO4/c1-2(9-8)3(5)4(6)7/h2-3,8H,5H2,1H3,(H,6,7)/t2-,3+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroperoxybutanoic acid?
(2S,3R)-2-amino-3-hydroperoxybutanoic acid has a molecular weight of 135.12 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroperoxybutanoic acid is sourced from PubChem (CID 87435001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).