(2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid

C14H19N3O4 — CID 63717562

IUPAC(2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCCN(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H19N3O4/c1-3-17(10-6-4-9(2)5-7-10)14(21)16-11(13(19)20)8-12(15)18/h4-7,11H,3,8H2,1-2H3,(H2,15,18)(H,16,21)(H,19,20)/t11-/m0/s1
InChIKeyCQAJPWGIIKJXOW-NSHDSACASA-N
MW293.32 g/mol
LogP0.86
Rot. Bonds6

About (2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 63717562) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID63717562
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCCN(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H19N3O4/c1-3-17(10-6-4-9(2)5-7-10)14(21)16-11(13(19)20)8-12(15)18/h4-7,11H,3,8H2,1-2H3,(H2,15,18)(H,16,21)(H,19,20)/t11-/m0/s1
InChIKeyCQAJPWGIIKJXOW-NSHDSACASA-N
XLogP0.86
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107827403
2-[[ethyl(phenyl)carbamoyl]amino]butanoic acid
CID 61191471
(2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 63717377
(2R)-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107827402
2-[[ethyl(phenyl)carbamoyl]amino]pentanedioic acid
CID 61191995
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
(2S)-4-amino-2-[[ethyl(propan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 63716409
(2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717563
(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821505
4-amino-2-[[cyclopropyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61194306

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid (CID 63717562) is (2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid is CCN(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(C)cc1.
What is the InChIKey of (2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is CQAJPWGIIKJXOW-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-17(10-6-4-9(2)5-7-10)14(21)16-11(13(19)20)8-12(15)18/h4-7,11H,3,8H2,1-2H3,(H2,15,18)(H,16,21)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63717562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).