tert-butyl (2S)-2-amino-3-methylbutaneperoxoate

C9H19NO3 — CID 175443890

IUPACtert-butyl (2S)-2-amino-3-methylbutaneperoxoate
SMILESCC(C)[C@H](N)C(=O)OOC(C)(C)C
InChIInChI=1S/C9H19NO3/c1-6(2)7(10)8(11)12-13-9(3,4)5/h6-7H,10H2,1-5H3/t7-/m0/s1
InChIKeyNIPIVNDROKMZAV-ZETCQYMHSA-N
MW189.25 g/mol
LogP1.24
Rot. Bonds3

About tert-butyl (2S)-2-amino-3-methylbutaneperoxoate

tert-butyl (2S)-2-amino-3-methylbutaneperoxoate (PubChem CID 175443890) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-methylbutaneperoxoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-methylbutaneperoxoate
PubChem CID175443890
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Nametert-butyl (2S)-2-amino-3-methylbutaneperoxoate
SMILESCC(C)[C@H](N)C(=O)OOC(C)(C)C
InChIInChI=1S/C9H19NO3/c1-6(2)7(10)8(11)12-13-9(3,4)5/h6-7H,10H2,1-5H3/t7-/m0/s1
InChIKeyNIPIVNDROKMZAV-ZETCQYMHSA-N
XLogP1.24
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
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

ditert-butyl 2-methylpropanediperoxoate
CID 101280540
tert-butyl 2-methylpropaneperoxoate
CID 160633746
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
ditert-butyl 2-ethyl-5-methylhexanediperoxoate
CID 101280577
amino (2R)-2-amino-3-methylbutanoate
CID 135308017
ditert-butyl 2-methylheptanediperoxoate
CID 101280560
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
1-hydroxyethyl 2-amino-3-methylbutanoate
CID 87071351
iodo 2-amino-3-methylbutanoate
CID 76549706
(2S,3R)-2-amino-3-tert-butylperoxybutanoic acid
CID 54222971
tert-butyl 2-amino-3-methylbutanoate;oxolane
CID 174650975
2-methylbut-3-en-2-yl (2S)-2-amino-3-methylbutanoate
CID 102466999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-methylbutaneperoxoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-methylbutaneperoxoate (CID 175443890) is tert-butyl (2S)-2-amino-3-methylbutaneperoxoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-methylbutaneperoxoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-methylbutaneperoxoate is CC(C)[C@H](N)C(=O)OOC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-amino-3-methylbutaneperoxoate?
The InChIKey is NIPIVNDROKMZAV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19NO3/c1-6(2)7(10)8(11)12-13-9(3,4)5/h6-7H,10H2,1-5H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-methylbutaneperoxoate?
tert-butyl (2S)-2-amino-3-methylbutaneperoxoate has a molecular weight of 189.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-methylbutaneperoxoate is sourced from PubChem (CID 175443890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).