2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid

C13H18N2O5S2 — CID 119240518

IUPAC2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
SMILESCN(CC(=O)Nc1cccc(CSCC(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C13H18N2O5S2/c1-15(22(2,19)20)7-12(16)14-11-5-3-4-10(6-11)8-21-9-13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyAYNHSCHQNNXENO-UHFFFAOYSA-N
MW346.43 g/mol
LogP0.83
Rot. Bonds8

About 2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid

2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 119240518) has the molecular formula C13H18N2O5S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
PubChem CID119240518
Molecular FormulaC13H18N2O5S2
Molecular Weight346.43 g/mol
Exact Mass346.07
IUPAC Name2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
SMILESCN(CC(=O)Nc1cccc(CSCC(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C13H18N2O5S2/c1-15(22(2,19)20)7-12(16)14-11-5-3-4-10(6-11)8-21-9-13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyAYNHSCHQNNXENO-UHFFFAOYSA-N
XLogP0.83
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240884
N-(3-methoxyphenyl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464513
2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid
CID 120526257
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599
2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526278
2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630
2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid
CID 119240584
2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240560
2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240605
2-[[3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240871
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
N-(3,5-dichlorophenyl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464486

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid (CID 119240518) is 2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid is CN(CC(=O)Nc1cccc(CSCC(=O)O)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is AYNHSCHQNNXENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S2/c1-15(22(2,19)20)7-12(16)14-11-5-3-4-10(6-11)8-21-9-13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 346.43 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).