2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid

C10H13NO4S2 — CID 117440393

IUPAC2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid
SMILESCSc1c(C(N)C(=O)O)cccc1S(C)(=O)=O
InChIInChI=1S/C10H13NO4S2/c1-16-9-6(8(11)10(12)13)4-3-5-7(9)17(2,14)15/h3-5,8H,11H2,1-2H3,(H,12,13)
InChIKeyMWVOZEWTAKHFSL-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.90
Rot. Bonds4

About 2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid

2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid (PubChem CID 117440393) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid
PubChem CID117440393
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid
SMILESCSc1c(C(N)C(=O)O)cccc1S(C)(=O)=O
InChIInChI=1S/C10H13NO4S2/c1-16-9-6(8(11)10(12)13)4-3-5-7(9)17(2,14)15/h3-5,8H,11H2,1-2H3,(H,12,13)
InChIKeyMWVOZEWTAKHFSL-UHFFFAOYSA-N
XLogP0.90
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid?
The IUPAC name of 2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid (CID 117440393) is 2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid is CSc1c(C(N)C(=O)O)cccc1S(C)(=O)=O.
What is the InChIKey of 2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid?
The InChIKey is MWVOZEWTAKHFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c1-16-9-6(8(11)10(12)13)4-3-5-7(9)17(2,14)15/h3-5,8H,11H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid?
2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid has a molecular weight of 275.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid is sourced from PubChem (CID 117440393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).