(2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid

C21H27NO2 — CID 141280182

IUPAC(2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C[C@H](Nc2c(C)cc(C)cc2C)C(=O)O)c(C)c1
InChIInChI=1S/C21H27NO2/c1-12-7-14(3)18(15(4)8-12)11-19(21(23)24)22-20-16(5)9-13(2)10-17(20)6/h7-10,19,22H,11H2,1-6H3,(H,23,24)/t19-/m0/s1
InChIKeyIIMOIRLLKLAXRP-IBGZPJMESA-N
MW325.45 g/mol
LogP4.64
Rot. Bonds5

About (2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid

(2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid (PubChem CID 141280182) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid
PubChem CID141280182
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C[C@H](Nc2c(C)cc(C)cc2C)C(=O)O)c(C)c1
InChIInChI=1S/C21H27NO2/c1-12-7-14(3)18(15(4)8-12)11-19(21(23)24)22-20-16(5)9-13(2)10-17(20)6/h7-10,19,22H,11H2,1-6H3,(H,23,24)/t19-/m0/s1
InChIKeyIIMOIRLLKLAXRP-IBGZPJMESA-N
XLogP4.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid
CID 54847012
1-phenyl-2-(2,4,6-trimethylanilino)butan-1-one
CID 162415494
3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid
CID 82224458
(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 61181326
dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate
CID 94276263
(2R)-2-(diethylamino)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 100554282
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835
2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 83736200
5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid
CID 104681226
(2R)-2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 97018847
5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid
CID 174421472
2-(2,4-dimethylanilino)hexanoic acid
CID 103230729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid (CID 141280182) is (2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid is Cc1cc(C)c(C[C@H](Nc2c(C)cc(C)cc2C)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid?
The InChIKey is IIMOIRLLKLAXRP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27NO2/c1-12-7-14(3)18(15(4)8-12)11-19(21(23)24)22-20-16(5)9-13(2)10-17(20)6/h7-10,19,22H,11H2,1-6H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid?
(2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid has a molecular weight of 325.45 g/mol, XLogP of 4.64, 5 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)-3-(2,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 141280182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).