2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid

C13H18N2O3 — CID 115180979

IUPAC2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid
SMILESCc1ccc(NC(=O)CC(N)C(=O)O)c(C)c1C
InChIInChI=1S/C13H18N2O3/c1-7-4-5-11(9(3)8(7)2)15-12(16)6-10(14)13(17)18/h4-5,10H,6,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVCJMYMVDRGMECJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.35
Rot. Bonds4

About 2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid

2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid (PubChem CID 115180979) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid
PubChem CID115180979
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid
SMILESCc1ccc(NC(=O)CC(N)C(=O)O)c(C)c1C
InChIInChI=1S/C13H18N2O3/c1-7-4-5-11(9(3)8(7)2)15-12(16)6-10(14)13(17)18/h4-5,10H,6,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVCJMYMVDRGMECJ-UHFFFAOYSA-N
XLogP1.35
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
CID 3373131
5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
CID 115163822
2-cyano-N-(2,3,4-trimethylphenyl)acetamide
CID 115172937
N'-(2,3,4-trimethylphenyl)oxamide
CID 115191617
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid
CID 115180932
oxalic acid;bis(2,3,4-trimethyl-N-(2,3,4-trimethylphenyl)aniline)
CID 175591909
2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385259
3-amino-N-(2,5-dimethylphenyl)butanamide
CID 60835673
2-amino-4-oxo-4-(pyridin-2-ylamino)butanoic acid
CID 115180971
N-[3-(aminomethyl)-2,4-dimethylphenyl]butanamide
CID 165439706
(2S)-2-amino-N-(3-hydroxy-2,4-dimethylphenyl)butanamide
CID 79024730

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid?
The IUPAC name of 2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid (CID 115180979) is 2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid.
What is the SMILES notation for 2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid?
The canonical SMILES for 2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid is Cc1ccc(NC(=O)CC(N)C(=O)O)c(C)c1C.
What is the InChIKey of 2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid?
The InChIKey is VCJMYMVDRGMECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-7-4-5-11(9(3)8(7)2)15-12(16)6-10(14)13(17)18/h4-5,10H,6,14H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid?
2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid is sourced from PubChem (CID 115180979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).