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

C13H18N2O3 — CID 115181103

IUPAC2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(CN(C)C(=O)CC(N)C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9-3-5-10(6-4-9)8-15(2)12(16)7-11(14)13(17)18/h3-6,11H,7-8,14H2,1-2H3,(H,17,18)
InChIKeyANHZVGADZATGNI-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.76
Rot. Bonds5

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

2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 115181103) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid
PubChem CID115181103
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(CN(C)C(=O)CC(N)C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9-3-5-10(6-4-9)8-15(2)12(16)7-11(14)13(17)18/h3-6,11H,7-8,14H2,1-2H3,(H,17,18)
InChIKeyANHZVGADZATGNI-UHFFFAOYSA-N
XLogP0.76
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
CID 115181125
2-amino-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181119
(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141383
2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid
CID 115241256
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
3-amino-N-[(4-hydroxyphenyl)methyl]-N-methylbutanamide
CID 60963572
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride
CID 166748454
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385226
(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid (CID 115181103) is 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid is Cc1ccc(CN(C)C(=O)CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is ANHZVGADZATGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-3-5-10(6-4-9)8-15(2)12(16)7-11(14)13(17)18/h3-6,11H,7-8,14H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid?
2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 115181103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).