(2S,3R)-2-amino-3-tert-butylperoxybutanoic acid

C8H17NO4 — CID 54222971

IUPAC(2S,3R)-2-amino-3-tert-butylperoxybutanoic acid
SMILESC[C@@H](OOC(C)(C)C)[C@H](N)C(=O)O
InChIInChI=1S/C8H17NO4/c1-5(6(9)7(10)11)12-13-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyQDXALQGMHAOJLK-RITPCOANSA-N
MW191.23 g/mol
LogP0.53
Rot. Bonds4

About (2S,3R)-2-amino-3-tert-butylperoxybutanoic acid

(2S,3R)-2-amino-3-tert-butylperoxybutanoic acid (PubChem CID 54222971) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-tert-butylperoxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-tert-butylperoxybutanoic acid
PubChem CID54222971
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name(2S,3R)-2-amino-3-tert-butylperoxybutanoic acid
SMILESC[C@@H](OOC(C)(C)C)[C@H](N)C(=O)O
InChIInChI=1S/C8H17NO4/c1-5(6(9)7(10)11)12-13-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyQDXALQGMHAOJLK-RITPCOANSA-N
XLogP0.53
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.53
H-Bond Donors ≤ 52
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,3R)-2-amino-3-hydroperoxybutanoic acid
CID 87435001
(2S)-3-acetyloxy-2-aminobutanoic acid
CID 87141229
tert-butyl (2S)-2-amino-3-methylbutaneperoxoate
CID 175443890
(2S)-2-amino-3-ethoxybutanoic acid
CID 22301551
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175598067
(2S,3R)-2-amino-4-hydroxy-3,4-dimethylpentanoic acid
CID 57426035
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
1-tert-butylperoxyethyl carbamate
CID 175429288
2-tert-butylperoxy-3-hydroxypropanoic acid
CID 88805626
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-tert-butylperoxybutanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-tert-butylperoxybutanoic acid (CID 54222971) is (2S,3R)-2-amino-3-tert-butylperoxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-tert-butylperoxybutanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-tert-butylperoxybutanoic acid is C[C@@H](OOC(C)(C)C)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-tert-butylperoxybutanoic acid?
The InChIKey is QDXALQGMHAOJLK-RITPCOANSA-N. The full InChI is InChI=1S/C8H17NO4/c1-5(6(9)7(10)11)12-13-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-tert-butylperoxybutanoic acid?
(2S,3R)-2-amino-3-tert-butylperoxybutanoic acid has a molecular weight of 191.23 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-tert-butylperoxybutanoic acid is sourced from PubChem (CID 54222971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).