(2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid

C19H21NO3 — CID 40808566

IUPAC(2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid
SMILESCc1cc(C)c(NC(=O)C[C@H](C(=O)O)c2ccccc2)c(C)c1
InChIInChI=1S/C19H21NO3/c1-12-9-13(2)18(14(3)10-12)20-17(21)11-16(19(22)23)15-7-5-4-6-8-15/h4-10,16H,11H2,1-3H3,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyQCRKPSUNOBBBSY-INIZCTEOSA-N
MW311.38 g/mol
LogP3.81
Rot. Bonds5

About (2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid

(2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid (PubChem CID 40808566) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid
PubChem CID40808566
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid
SMILESCc1cc(C)c(NC(=O)C[C@H](C(=O)O)c2ccccc2)c(C)c1
InChIInChI=1S/C19H21NO3/c1-12-9-13(2)18(14(3)10-12)20-17(21)11-16(19(22)23)15-7-5-4-6-8-15/h4-10,16H,11H2,1-3H3,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyQCRKPSUNOBBBSY-INIZCTEOSA-N
XLogP3.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-hydroxy-2-phenylacetate
CID 16798756
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9392931
2-phenyl-3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]propanoic acid
CID 120528796
1-N,2-N,3-N-tris(2,4,6-trimethylphenyl)propane-1,2,3-tricarboxamide
CID 67992232
2-[acetyl(1-phenylethyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 113162045
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid
CID 4907237
2-(4-phenylphenyl)-N-(2,4,6-trimethylphenyl)acetamide
CID 8760031
4-oxo-4-phenyl-N-(2,4,6-trimethylphenyl)butanamide
CID 78776242
(2S)-2-methyl-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 793462
(2R)-4-(naphthalen-1-ylamino)-4-oxo-2-phenylbutanoic acid
CID 851942
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9043917

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid?
The IUPAC name of (2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid (CID 40808566) is (2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid.
What is the SMILES notation for (2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid?
The canonical SMILES for (2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid is Cc1cc(C)c(NC(=O)C[C@H](C(=O)O)c2ccccc2)c(C)c1.
What is the InChIKey of (2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid?
The InChIKey is QCRKPSUNOBBBSY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-9-13(2)18(14(3)10-12)20-17(21)11-16(19(22)23)15-7-5-4-6-8-15/h4-10,16H,11H2,1-3H3,(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid?
(2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid is sourced from PubChem (CID 40808566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).