2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid

C14H19NO3 — CID 82480575

IUPAC2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid
SMILESCc1cc(C)c(C(=O)CNC(C)C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO3/c1-8-5-9(2)13(10(3)6-8)12(16)7-15-11(4)14(17)18/h5-6,11,15H,7H2,1-4H3,(H,17,18)
InChIKeyAEQHSZYPPKNSCG-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.86
Rot. Bonds5

About 2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid

2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid (PubChem CID 82480575) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid
PubChem CID82480575
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid
SMILESCc1cc(C)c(C(=O)CNC(C)C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO3/c1-8-5-9(2)13(10(3)6-8)12(16)7-15-11(4)14(17)18/h5-6,11,15H,7H2,1-4H3,(H,17,18)
InChIKeyAEQHSZYPPKNSCG-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(propan-2-ylamino)-1-(2,4,6-trimethylphenyl)ethanone
CID 82114243
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
2-[[2-(4-methoxy-2,5-dimethylphenyl)-2-oxoethyl]amino]propanoic acid
CID 112513634
2,2-dimethyl-N-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 82121737
2-(carboxymethylamino)propanoic acid
CID 2764308
N-methyl-4-oxo-4-(2,4,6-trimethylphenyl)butanamide
CID 82116197
2-[[2-(4-bromothiophen-2-yl)-2-oxoethyl]amino]propanoic acid
CID 82489807
2-[[2-(3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467219
7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid
CID 161040773
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467206
3-anilino-1-(2,4,6-trimethylphenyl)propan-1-one
CID 94278612
(2R)-4-hydroxy-2-[(2,4,6-trimethylbenzoyl)amino]butanoic acid
CID 107823222

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid (CID 82480575) is 2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid is Cc1cc(C)c(C(=O)CNC(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid?
The InChIKey is AEQHSZYPPKNSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-8-5-9(2)13(10(3)6-8)12(16)7-15-11(4)14(17)18/h5-6,11,15H,7H2,1-4H3,(H,17,18).
What are the key properties of 2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid?
2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 82480575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).