3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid

C13H18N2O3S — CID 64894329

IUPAC3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
SMILESCSc1ccc(C(C)NC(=O)C(N)CC(=O)O)cc1
InChIInChI=1S/C13H18N2O3S/c1-8(9-3-5-10(19-2)6-4-9)15-13(18)11(14)7-12(16)17/h3-6,8,11H,7,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeySSJCLYPBCIIKCE-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.39
Rot. Bonds6

About 3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid

3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 64894329) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID64894329
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
SMILESCSc1ccc(C(C)NC(=O)C(N)CC(=O)O)cc1
InChIInChI=1S/C13H18N2O3S/c1-8(9-3-5-10(19-2)6-4-9)15-13(18)11(14)7-12(16)17/h3-6,8,11H,7,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeySSJCLYPBCIIKCE-UHFFFAOYSA-N
XLogP1.39
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 78971913
3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896081
3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
CID 64897049
3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896729
2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 43698352
2-(aminomethyl)-N-[1-(4-methylsulfanylphenyl)ethyl]butanamide
CID 65224904
3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 64896143
3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid
CID 64894767
6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
CID 60942052
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylpentanamide
CID 81348779
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid (CID 64894329) is 3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid is CSc1ccc(C(C)NC(=O)C(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is SSJCLYPBCIIKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(9-3-5-10(19-2)6-4-9)15-13(18)11(14)7-12(16)17/h3-6,8,11H,7,14H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 282.37 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64894329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).