(2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid

C17H35NO6 — CID 18608353

IUPAC(2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid
SMILESCCCCN[C@H](C(=O)O)C(C)C(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C17H35NO6/c1-9-10-11-18-13(14(19)20)12(2)15(21-23-16(3,4)5)22-24-17(6,7)8/h12-13,15,18H,9-11H2,1-8H3,(H,19,20)/t12?,13-/m0/s1
InChIKeyCIRUFRUBEFJSQK-ABLWVSNPSA-N
MW349.47 g/mol
LogP3.28
Rot. Bonds11

About (2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid

(2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid (PubChem CID 18608353) has the molecular formula C17H35NO6 and a molecular weight of 349.47 g/mol. Its IUPAC name is (2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid
PubChem CID18608353
Molecular FormulaC17H35NO6
Molecular Weight349.47 g/mol
Exact Mass349.25
IUPAC Name(2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid
SMILESCCCCN[C@H](C(=O)O)C(C)C(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C17H35NO6/c1-9-10-11-18-13(14(19)20)12(2)15(21-23-16(3,4)5)22-24-17(6,7)8/h12-13,15,18H,9-11H2,1-8H3,(H,19,20)/t12?,13-/m0/s1
InChIKeyCIRUFRUBEFJSQK-ABLWVSNPSA-N
XLogP3.28
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-2-(propylamino)pentanoic acid
CID 140981705
1,1-bis(tert-butylperoxy)-2-methylhexane
CID 22184035
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
CID 141489273
CID 162321120
CID 162321120
1,1-bis(tert-butylperoxy)-2-methylheptane
CID 139620799
2-(pentylamino)propanoic acid
CID 43467235
3-(1-tert-butylperoxyethyl)heptanoic acid
CID 175380772
(2S,3S)-2-(3-cyclopentylpropylamino)-3-methylpentanoic acid
CID 122100235
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
CID 58931838
2-tert-butylperoxy-8-ethyldodecanoic acid
CID 151967277

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid (CID 18608353) is (2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid is CCCCN[C@H](C(=O)O)C(C)C(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of (2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid?
The InChIKey is CIRUFRUBEFJSQK-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H35NO6/c1-9-10-11-18-13(14(19)20)12(2)15(21-23-16(3,4)5)22-24-17(6,7)8/h12-13,15,18H,9-11H2,1-8H3,(H,19,20)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid?
(2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid has a molecular weight of 349.47 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid is sourced from PubChem (CID 18608353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).