(2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid

C14H19N3O4 — CID 63717377

IUPAC(2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(N(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)c(C)c1
InChIInChI=1S/C14H19N3O4/c1-8-4-5-11(9(2)6-8)17(3)14(21)16-10(13(19)20)7-12(15)18/h4-6,10H,7H2,1-3H3,(H2,15,18)(H,16,21)(H,19,20)/t10-/m0/s1
InChIKeyLJBVOBWLVDZEFV-JTQLQIEISA-N
MW293.32 g/mol
LogP0.78
Rot. Bonds5

About (2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid (PubChem CID 63717377) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
PubChem CID63717377
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(N(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)c(C)c1
InChIInChI=1S/C14H19N3O4/c1-8-4-5-11(9(2)6-8)17(3)14(21)16-10(13(19)20)7-12(15)18/h4-6,10H,7H2,1-3H3,(H2,15,18)(H,16,21)(H,19,20)/t10-/m0/s1
InChIKeyLJBVOBWLVDZEFV-JTQLQIEISA-N
XLogP0.78
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]butanoic acid
CID 62002129
(2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717563
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 62003259
(2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717562
(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
CID 81109716
(2R)-4-amino-2-[(2-fluoro-4-methylbenzoyl)amino]-4-oxobutanoic acid
CID 107821559
4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxybutanoic acid
CID 103159203
(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
3-tert-butyl-1-(2,4-dimethylphenyl)-1-methylurea
CID 115695066
3-amino-N-(2,4-dimethylphenyl)-N-methylbutanamide
CID 115154049
4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid
CID 76930790
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid (CID 63717377) is (2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid is Cc1ccc(N(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is LJBVOBWLVDZEFV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8-4-5-11(9(2)6-8)17(3)14(21)16-10(13(19)20)7-12(15)18/h4-6,10H,7H2,1-3H3,(H2,15,18)(H,16,21)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63717377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).