2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid

C13H18N2O5S — CID 107435837

IUPAC2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(N)=O)CC(=O)O)c(C)c1
InChIInChI=1S/C13H18N2O5S/c1-8-4-9(2)13(10(3)5-8)21(19,20)15(6-11(14)16)7-12(17)18/h4-5H,6-7H2,1-3H3,(H2,14,16)(H,17,18)
InChIKeyYPBHJCXVSYMBBT-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.17
Rot. Bonds6

About 2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid

2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (PubChem CID 107435837) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
PubChem CID107435837
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(N)=O)CC(=O)O)c(C)c1
InChIInChI=1S/C13H18N2O5S/c1-8-4-9(2)13(10(3)5-8)21(19,20)15(6-11(14)16)7-12(17)18/h4-5H,6-7H2,1-3H3,(H2,14,16)(H,17,18)
InChIKeyYPBHJCXVSYMBBT-UHFFFAOYSA-N
XLogP0.17
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 3101202
4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 69170687
2-[(2-amino-2-oxoethyl)-(2-chloro-4-methylphenyl)sulfonylamino]acetic acid
CID 107435628
2-[(2-amino-2-oxoethyl)-(4-chloro-2-methylphenyl)sulfonylamino]acetic acid
CID 107435779
2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 166290411
3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 39385586
2-[(5-amino-2-fluoro-3-methylphenyl)sulfonyl-(2-amino-2-oxoethyl)amino]acetamide
CID 80642681
3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62826868
N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
CID 19682365
2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 7439655
2-[4-[[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100795313
2-[(2-amino-2-oxoethyl)-(dimethylsulfamoyl)amino]acetic acid
CID 107435768

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (CID 107435837) is 2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is Cc1cc(C)c(S(=O)(=O)N(CC(N)=O)CC(=O)O)c(C)c1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The InChIKey is YPBHJCXVSYMBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8-4-9(2)13(10(3)5-8)21(19,20)15(6-11(14)16)7-12(17)18/h4-5H,6-7H2,1-3H3,(H2,14,16)(H,17,18).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid has a molecular weight of 314.36 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 107435837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).