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

C13H18N2O5S — CID 64896729

IUPAC3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-8(15-13(18)11(14)7-12(16)17)9-3-5-10(6-4-9)21(2,19)20/h3-6,8,11H,7,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyLDZRCSMQGLWVGY-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.07
Rot. Bonds6

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

3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 64896729) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID64896729
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-8(15-13(18)11(14)7-12(16)17)9-3-5-10(6-4-9)21(2,19)20/h3-6,8,11H,7,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyLDZRCSMQGLWVGY-UHFFFAOYSA-N
XLogP0.07
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 107569368
(2S)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]hexanamide
CID 103831127
(2R)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide;hydrochloride
CID 119274664
3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896081
(2S)-2-amino-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 61252821
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
CID 64894329
3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
CID 64897049
2-amino-2-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide;hydrochloride
CID 120666863
(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
CID 171777382
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
3-amino-2-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 106112545
3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 64896143

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid (CID 64896729) is 3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid is CC(NC(=O)C(N)CC(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is LDZRCSMQGLWVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8(15-13(18)11(14)7-12(16)17)9-3-5-10(6-4-9)21(2,19)20/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-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).