(2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid

C13H19NO2 — CID 91206478

IUPAC(2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCCN(C)[C@@](C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO2/c1-4-14(3)13(2,12(15)16)10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,15,16)/t13-/m0/s1
InChIKeyXQXDYHDQFJKTCD-ZDUSSCGKSA-N
MW221.30 g/mol
LogP2.02
Rot. Bonds5

About (2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid

(2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 91206478) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid
PubChem CID91206478
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCCN(C)[C@@](C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO2/c1-4-14(3)13(2,12(15)16)10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,15,16)/t13-/m0/s1
InChIKeyXQXDYHDQFJKTCD-ZDUSSCGKSA-N
XLogP2.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid
CID 114992824
2-benzyl-2-(dimethylamino)-3-phenylpropanoic acid
CID 43803058
3-(4-tert-butylphenyl)-2-(dimethylamino)-2-methylpropanoic acid
CID 84747346
azane;ethyl 2-(dimethylamino)-2-methyl-3-phenylpropanoate;hydroiodide
CID 174880541
1-ethyl-1-methyl-3-(2-methyl-1-phenylpropan-2-yl)urea
CID 114264076
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
(2S)-2-methyl-2-(methylamino)-3-phenylpropanoic acid;hydrochloride
CID 66988599
(2S)-2-amino-2-(dimethylamino)-3-phenylpropanoic acid
CID 118963176
(2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid
CID 18392513
3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82812836

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid (CID 91206478) is (2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid is CCN(C)[C@@](C)(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is XQXDYHDQFJKTCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-14(3)13(2,12(15)16)10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,15,16)/t13-/m0/s1.
What are the key properties of (2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid?
(2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 91206478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).