(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid

C14H19N3O4 — CID 63716068

IUPAC(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCCc1cccc(C)c1NC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-3-9-6-4-5-8(2)12(9)17-14(21)16-10(13(19)20)7-11(15)18/h4-6,10H,3,7H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t10-/m0/s1
InChIKeyDSFHEXIJEQYMCY-JTQLQIEISA-N
MW293.32 g/mol
LogP1.01
Rot. Bonds6

About (2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 63716068) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID63716068
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCCc1cccc(C)c1NC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-3-9-6-4-5-8(2)12(9)17-14(21)16-10(13(19)20)7-11(15)18/h4-6,10H,3,7H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t10-/m0/s1
InChIKeyDSFHEXIJEQYMCY-JTQLQIEISA-N
XLogP1.01
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 66252939
2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61182358
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 28508827
4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82801965
(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825458
methyl 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-2-phenylacetate
CID 3800080
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716082
(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825654

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 63716068) is (2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid is CCc1cccc(C)c1NC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is DSFHEXIJEQYMCY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-9-6-4-5-8(2)12(9)17-14(21)16-10(13(19)20)7-11(15)18/h4-6,10H,3,7H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t10-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63716068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).