2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid

C12H14N2O6S — CID 107434144

IUPAC2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N(CC(N)=O)CC(=O)O)cc1
InChIInChI=1S/C12H14N2O6S/c1-21(19,20)9-4-2-8(3-5-9)12(18)14(6-10(13)15)7-11(16)17/h2-5H,6-7H2,1H3,(H2,13,15)(H,16,17)
InChIKeyJANXKJPLUQNLOL-UHFFFAOYSA-N
MW314.32 g/mol
LogP-0.90
Rot. Bonds6

About 2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid

2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid (PubChem CID 107434144) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid
PubChem CID107434144
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N(CC(N)=O)CC(=O)O)cc1
InChIInChI=1S/C12H14N2O6S/c1-21(19,20)9-4-2-8(3-5-9)12(18)14(6-10(13)15)7-11(16)17/h2-5H,6-7H2,1H3,(H2,13,15)(H,16,17)
InChIKeyJANXKJPLUQNLOL-UHFFFAOYSA-N
XLogP-0.90
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid
CID 43655089
2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
CID 107433891
2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid
CID 79262249
2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid
CID 107728235
2-[(2-amino-2-oxoethyl)-[4-(difluoromethoxy)benzoyl]amino]acetic acid
CID 107434577
2-[(2-amino-2-oxoethyl)-(4-chloro-3-fluorobenzoyl)amino]acetic acid
CID 107998136
2-(dimethylamino)-1-(4-methylsulfonylphenyl)ethanone
CID 170896030
2-[(2-amino-2-oxoethyl)-(pyrimidine-5-carbonyl)amino]acetic acid
CID 107434520
4-methylsulfonylbenzamide;hydrochloride
CID 71184405
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
N-(2-amino-2-oxoethyl)-N-ethyl-4-fluorobenzamide
CID 103101753
2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid
CID 61012373

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid (CID 107434144) is 2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid is CS(=O)(=O)c1ccc(C(=O)N(CC(N)=O)CC(=O)O)cc1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid?
The InChIKey is JANXKJPLUQNLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-21(19,20)9-4-2-8(3-5-9)12(18)14(6-10(13)15)7-11(16)17/h2-5H,6-7H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid?
2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid has a molecular weight of 314.32 g/mol, XLogP of -0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid is sourced from PubChem (CID 107434144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).