(2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid

C13H19NO4 — CID 166863629

IUPAC(2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid
SMILESCN[C@@H](C(=O)O)C(C)(C)Cc1ccc(OO)cc1
InChIInChI=1S/C13H19NO4/c1-13(2,11(14-3)12(15)16)8-9-4-6-10(18-17)7-5-9/h4-7,11,14,17H,8H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyPYGDZBIABWEUOX-NSHDSACASA-N
MW253.30 g/mol
LogP1.78
Rot. Bonds6

About (2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid

(2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid (PubChem CID 166863629) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid
PubChem CID166863629
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid
SMILESCN[C@@H](C(=O)O)C(C)(C)Cc1ccc(OO)cc1
InChIInChI=1S/C13H19NO4/c1-13(2,11(14-3)12(15)16)8-9-4-6-10(18-17)7-5-9/h4-7,11,14,17H,8H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyPYGDZBIABWEUOX-NSHDSACASA-N
XLogP1.78
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.78
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

2-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467461
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid
CID 153445435
5-amino-3,3,5-trimethyl-2-(methylamino)hexanoic acid
CID 144799447
3-(4-benzylphenoxy)-2-(methylamino)propanoic acid
CID 62273170
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
3,3-dimethyl-2-(methylamino)butanoic acid;ethane
CID 143824756
2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid
CID 84752439
methyl 3-(4-ethoxyphenyl)-2,2-dimethylpropanoate
CID 116927544
6-[4-[2-methyl-2-(2-phenylethylamino)propyl]phenoxy]pyridine-3-carboxamide
CID 68746672
methyl 3-(4-ethoxyphenyl)-2-methyl-2-(methylamino)propanoate;yttrium
CID 147443623
2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467961

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid?
The IUPAC name of (2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid (CID 166863629) is (2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid?
The canonical SMILES for (2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid is CN[C@@H](C(=O)O)C(C)(C)Cc1ccc(OO)cc1.
What is the InChIKey of (2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid?
The InChIKey is PYGDZBIABWEUOX-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,11(14-3)12(15)16)8-9-4-6-10(18-17)7-5-9/h4-7,11,14,17H,8H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid?
(2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-hydroperoxyphenyl)-3,3-dimethyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 166863629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).