(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid

C20H24N2O3 — CID 7166284

IUPAC(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
SMILESCc1ccc(NC(=O)C[C@@H](NCCc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C20H24N2O3/c1-14-8-9-17(12-15(14)2)22-19(23)13-18(20(24)25)21-11-10-16-6-4-3-5-7-16/h3-9,12,18,21H,10-11,13H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1
InChIKeyCLAIXOTVTWDIMV-GOSISDBHSA-N
MW340.42 g/mol
LogP2.92
Rot. Bonds8

About (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid

(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid (PubChem CID 7166284) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
PubChem CID7166284
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
SMILESCc1ccc(NC(=O)C[C@@H](NCCc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C20H24N2O3/c1-14-8-9-17(12-15(14)2)22-19(23)13-18(20(24)25)21-11-10-16-6-4-3-5-7-16/h3-9,12,18,21H,10-11,13H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1
InChIKeyCLAIXOTVTWDIMV-GOSISDBHSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 3369054
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 18858328
(2S)-2-[2-(benzylamino)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid
CID 7590858
2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid
CID 4749709
(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 7166281
4-(naphthalen-2-ylamino)-4-oxo-2-(propylamino)butanoic acid
CID 18886290
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 18592776
(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397604

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The IUPAC name of (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid (CID 7166284) is (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The canonical SMILES for (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid is Cc1ccc(NC(=O)C[C@@H](NCCc2ccccc2)C(=O)O)cc1C.
What is the InChIKey of (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The InChIKey is CLAIXOTVTWDIMV-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14-8-9-17(12-15(14)2)22-19(23)13-18(20(24)25)21-11-10-16-6-4-3-5-7-16/h3-9,12,18,21H,10-11,13H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid has a molecular weight of 340.42 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid is sourced from PubChem (CID 7166284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).