2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid

C14H20N2O8S2 — CID 24761777

IUPAC2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)Cc1cccc(CN(CC(=O)O)S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O8S2/c1-25(21,22)15(9-13(17)18)7-11-4-3-5-12(6-11)8-16(10-14(19)20)26(2,23)24/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyCARMSGUSUUKBQV-UHFFFAOYSA-N
MW408.45 g/mol
LogP-0.62
Rot. Bonds10

About 2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid

2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid (PubChem CID 24761777) has the molecular formula C14H20N2O8S2 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid
PubChem CID24761777
Molecular FormulaC14H20N2O8S2
Molecular Weight408.45 g/mol
Exact Mass408.07
IUPAC Name2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)Cc1cccc(CN(CC(=O)O)S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O8S2/c1-25(21,22)15(9-13(17)18)7-11-4-3-5-12(6-11)8-16(10-14(19)20)26(2,23)24/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyCARMSGUSUUKBQV-UHFFFAOYSA-N
XLogP-0.62
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-aminophenyl)methyl-methylsulfonylamino]acetamide
CID 43461206
2-[benzyl(methylsulfonyl)amino]acetyl chloride
CID 50894323
N,N-dibenzyl-2-[benzyl(methylsulfonyl)amino]acetamide
CID 126109198
2-[benzyl-[benzyl(methyl)sulfamoyl]amino]acetic acid
CID 54326605
3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 18376114
N-(3-acetamidophenyl)-2-[benzyl(methylsulfonyl)amino]acetamide
CID 42560660
2-[benzyl(methylsulfamoyl)amino]acetic acid
CID 136572280
2-[benzyl(methylsulfonyl)amino]-N-(3-bromophenyl)acetamide
CID 1021180
N-benzyl-N-(2-hydroxyethyl)methanesulfonamide
CID 3329134
N-(2-methoxyethyl)-2-[(3-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 113150637
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 838547
2-[benzyl(methylsulfonyl)amino]-N-(3-cyanophenyl)acetamide
CID 99621516

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid?
The IUPAC name of 2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid (CID 24761777) is 2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid is CS(=O)(=O)N(CC(=O)O)Cc1cccc(CN(CC(=O)O)S(C)(=O)=O)c1.
What is the InChIKey of 2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid?
The InChIKey is CARMSGUSUUKBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O8S2/c1-25(21,22)15(9-13(17)18)7-11-4-3-5-12(6-11)8-16(10-14(19)20)26(2,23)24/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid?
2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid has a molecular weight of 408.45 g/mol, XLogP of -0.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid is sourced from PubChem (CID 24761777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).