3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid

C14H20N2O3 — CID 115181352

IUPAC3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1CCN(C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C14H20N2O3/c1-10-5-3-4-6-11(10)7-8-16(2)14(19)12(15)9-13(17)18/h3-6,12H,7-9,15H2,1-2H3,(H,17,18)
InChIKeyWOTTZOXALLBAFS-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.80
Rot. Bonds6

About 3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid

3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 115181352) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID115181352
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1CCN(C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C14H20N2O3/c1-10-5-3-4-6-11(10)7-8-16(2)14(19)12(15)9-13(17)18/h3-6,12H,7-9,15H2,1-2H3,(H,17,18)
InChIKeyWOTTZOXALLBAFS-UHFFFAOYSA-N
XLogP0.80
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid
CID 115181349
1-methyl-1-[2-(2-methylphenyl)ethyl]urea
CID 115168706
4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 94689747
2-amino-N-methyl-N-(2-naphthalen-1-ylethyl)pentanamide
CID 119309088
2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid
CID 104548382
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
N-methyl-N-[2-(2-methylphenyl)ethyl]-2-oxoacetamide
CID 115166755
(3R)-3-amino-4-(2-methylphenyl)butanoic acid;hydrochloride
CID 24820268
3-amino-N,2,2-trimethyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 115154766
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
1-(hydroxymethyl)-N-methyl-N-[2-(2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115182456
(2R)-2-amino-N-methyl-N-(2-naphthalen-1-ylethyl)propanamide
CID 119309086

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid (CID 115181352) is 3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid is Cc1ccccc1CCN(C)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is WOTTZOXALLBAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-5-3-4-6-11(10)7-8-16(2)14(19)12(15)9-13(17)18/h3-6,12H,7-9,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 115181352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).