2-amino-3-(2-aminophenyl)sulfonylpropanoic acid

C9H12N2O4S — CID 18368983

IUPAC2-amino-3-(2-aminophenyl)sulfonylpropanoic acid
SMILESNc1ccccc1S(=O)(=O)CC(N)C(=O)O
InChIInChI=1S/C9H12N2O4S/c10-6-3-1-2-4-8(6)16(14,15)5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)
InChIKeyJJUXYMMPJKOKBD-UHFFFAOYSA-N
MW244.27 g/mol
LogP-0.55
Rot. Bonds4

About 2-amino-3-(2-aminophenyl)sulfonylpropanoic acid

2-amino-3-(2-aminophenyl)sulfonylpropanoic acid (PubChem CID 18368983) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-amino-3-(2-aminophenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-aminophenyl)sulfonylpropanoic acid
PubChem CID18368983
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-amino-3-(2-aminophenyl)sulfonylpropanoic acid
SMILESNc1ccccc1S(=O)(=O)CC(N)C(=O)O
InChIInChI=1S/C9H12N2O4S/c10-6-3-1-2-4-8(6)16(14,15)5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)
InChIKeyJJUXYMMPJKOKBD-UHFFFAOYSA-N
XLogP-0.55
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-aminophenyl)sulfonylpropanoic acid?
The IUPAC name of 2-amino-3-(2-aminophenyl)sulfonylpropanoic acid (CID 18368983) is 2-amino-3-(2-aminophenyl)sulfonylpropanoic acid.
What is the SMILES notation for 2-amino-3-(2-aminophenyl)sulfonylpropanoic acid?
The canonical SMILES for 2-amino-3-(2-aminophenyl)sulfonylpropanoic acid is Nc1ccccc1S(=O)(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2-aminophenyl)sulfonylpropanoic acid?
The InChIKey is JJUXYMMPJKOKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c10-6-3-1-2-4-8(6)16(14,15)5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13).
What are the key properties of 2-amino-3-(2-aminophenyl)sulfonylpropanoic acid?
2-amino-3-(2-aminophenyl)sulfonylpropanoic acid has a molecular weight of 244.27 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-aminophenyl)sulfonylpropanoic acid is sourced from PubChem (CID 18368983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).