(2S)-2-(2,4,6-trimethylanilino)propanoic acid

C12H17NO2 — CID 22814488

IUPAC(2S)-2-(2,4,6-trimethylanilino)propanoic acid
SMILESCc1cc(C)c(N[C@@H](C)C(=O)O)c(C)c1
InChIInChI=1S/C12H17NO2/c1-7-5-8(2)11(9(3)6-7)13-10(4)12(14)15/h5-6,10,13H,1-4H3,(H,14,15)/t10-/m0/s1
InChIKeyOARALKHHLPKOLI-JTQLQIEISA-N
MW207.27 g/mol
LogP2.50
Rot. Bonds3

About (2S)-2-(2,4,6-trimethylanilino)propanoic acid

(2S)-2-(2,4,6-trimethylanilino)propanoic acid (PubChem CID 22814488) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2S)-2-(2,4,6-trimethylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,4,6-trimethylanilino)propanoic acid
PubChem CID22814488
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2S)-2-(2,4,6-trimethylanilino)propanoic acid
SMILESCc1cc(C)c(N[C@@H](C)C(=O)O)c(C)c1
InChIInChI=1S/C12H17NO2/c1-7-5-8(2)11(9(3)6-7)13-10(4)12(14)15/h5-6,10,13H,1-4H3,(H,14,15)/t10-/m0/s1
InChIKeyOARALKHHLPKOLI-JTQLQIEISA-N
XLogP2.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4,6-trimethylanilino)propanoic acid?
The IUPAC name of (2S)-2-(2,4,6-trimethylanilino)propanoic acid (CID 22814488) is (2S)-2-(2,4,6-trimethylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(2,4,6-trimethylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(2,4,6-trimethylanilino)propanoic acid is Cc1cc(C)c(N[C@@H](C)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-2-(2,4,6-trimethylanilino)propanoic acid?
The InChIKey is OARALKHHLPKOLI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO2/c1-7-5-8(2)11(9(3)6-7)13-10(4)12(14)15/h5-6,10,13H,1-4H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(2,4,6-trimethylanilino)propanoic acid?
(2S)-2-(2,4,6-trimethylanilino)propanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4,6-trimethylanilino)propanoic acid is sourced from PubChem (CID 22814488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).