(2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid

C22H30N2O2 — CID 69174341

IUPAC(2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid
SMILESCc1cc(C)c(NCc2ccccc2N[C@](C)(C(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C22H30N2O2/c1-14(2)22(6,21(25)26)24-19-10-8-7-9-18(19)13-23-20-16(4)11-15(3)12-17(20)5/h7-12,14,23-24H,13H2,1-6H3,(H,25,26)/t22-/m0/s1
InChIKeyKPWFHMGREWKZPY-QFIPXVFZSA-N
MW354.49 g/mol
LogP5.14
Rot. Bonds7

About (2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid

(2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid (PubChem CID 69174341) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid
PubChem CID69174341
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid
SMILESCc1cc(C)c(NCc2ccccc2N[C@](C)(C(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C22H30N2O2/c1-14(2)22(6,21(25)26)24-19-10-8-7-9-18(19)13-23-20-16(4)11-15(3)12-17(20)5/h7-12,14,23-24H,13H2,1-6H3,(H,25,26)/t22-/m0/s1
InChIKeyKPWFHMGREWKZPY-QFIPXVFZSA-N
XLogP5.14
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid with MolForge

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Related Compounds

2-(2-fluoroanilino)-2,3-dimethylbutanoic acid
CID 62487925
2,4,6-trimethyl-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 39418717
N-[(2,3-dimethylphenyl)methyl]-2,4,6-trimethylaniline
CID 55191577
ethyl 2,3-dimethyl-2-(2-methylanilino)butanoate
CID 62487923
N-(1-phenylethyl)-2-(2,4,6-trimethylanilino)acetamide
CID 54812168
N-[[2-(2-methoxyethoxy)phenyl]methyl]-2,4,6-trimethylaniline
CID 39422606
(2S)-2-methyl-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 793462
2-[2-(tert-butylamino)phenyl]acetic acid
CID 22714206
2-[(1S)-1-[[2-[(2,4,6-trimethylanilino)methyl]naphthalen-1-yl]amino]ethyl]phenol
CID 71049445
2,4,6-trimethyl-N-(2-phenylpropyl)aniline
CID 55192336
2,4,6-trimethyl-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline
CID 54796664
2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline
CID 154499934

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid?
The IUPAC name of (2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid (CID 69174341) is (2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid.
What is the SMILES notation for (2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid?
The canonical SMILES for (2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid is Cc1cc(C)c(NCc2ccccc2N[C@](C)(C(=O)O)C(C)C)c(C)c1.
What is the InChIKey of (2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid?
The InChIKey is KPWFHMGREWKZPY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-14(2)22(6,21(25)26)24-19-10-8-7-9-18(19)13-23-20-16(4)11-15(3)12-17(20)5/h7-12,14,23-24H,13H2,1-6H3,(H,25,26)/t22-/m0/s1.
What are the key properties of (2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid?
(2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid has a molecular weight of 354.49 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid is sourced from PubChem (CID 69174341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).