4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid

C15H21NO3 — CID 115164660

IUPAC4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid
SMILESCc1ccc(C)c(CCNC(=O)C(C)CC(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-10-4-5-11(2)13(8-10)6-7-16-15(19)12(3)9-14(17)18/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyYCRQQEBXPXCQLF-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.07
Rot. Bonds6

About 4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid

4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid (PubChem CID 115164660) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid
PubChem CID115164660
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid
SMILESCc1ccc(C)c(CCNC(=O)C(C)CC(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-10-4-5-11(2)13(8-10)6-7-16-15(19)12(3)9-14(17)18/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyYCRQQEBXPXCQLF-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 115164330
3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163499
4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 115164597
N-[2-(2,5-dimethylphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158292
4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220114
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid
CID 82351058
2-[2-(2,5-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165425
3-chloro-2-methyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 79762696
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea
CID 110774794
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 62538173

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid (CID 115164660) is 4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid is Cc1ccc(C)c(CCNC(=O)C(C)CC(=O)O)c1.
What is the InChIKey of 4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid?
The InChIKey is YCRQQEBXPXCQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-4-5-11(2)13(8-10)6-7-16-15(19)12(3)9-14(17)18/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid?
4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115164660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).