2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid

C15H23NO2 — CID 114992824

IUPAC2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCCC(C)N(C)C(C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H23NO2/c1-5-12(2)16(4)15(3,14(17)18)11-13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3,(H,17,18)
InChIKeyDDHYSHQVZMMGTJ-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.80
Rot. Bonds6

About 2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid

2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 114992824) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid
PubChem CID114992824
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCCC(C)N(C)C(C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H23NO2/c1-5-12(2)16(4)15(3,14(17)18)11-13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3,(H,17,18)
InChIKeyDDHYSHQVZMMGTJ-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid
CID 91206478
2-benzyl-2-(dimethylamino)-3-phenylpropanoic acid
CID 43803058
3-(4-tert-butylphenyl)-2-(dimethylamino)-2-methylpropanoic acid
CID 84747346
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
azane;ethyl 2-(dimethylamino)-2-methyl-3-phenylpropanoate;hydroiodide
CID 174880541
2-methyl-2-(2-methylbutylamino)-3-phenylpropanoic acid
CID 114992828
2-[[butan-2-yl(methyl)carbamoyl]amino]-2-phenylpropanoic acid
CID 62489409
benzyl(butan-2-yl)carbamic acid
CID 18954164
2-(dipropylamino)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 84752374
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
(2S)-2-methyl-2-(methylamino)-3-phenylpropanoic acid;hydrochloride
CID 66988599

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid (CID 114992824) is 2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid is CCC(C)N(C)C(C)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is DDHYSHQVZMMGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-12(2)16(4)15(3,14(17)18)11-13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3,(H,17,18).
What are the key properties of 2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid?
2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 114992824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).