2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid

C10H13NO5S — CID 46885567

IUPAC2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid
SMILESCC(N)(Cc1ccc(S(=O)(=O)O)cc1)C(=O)O
InChIInChI=1S/C10H13NO5S/c1-10(11,9(12)13)6-7-2-4-8(5-3-7)17(14,15)16/h2-5H,6,11H2,1H3,(H,12,13)(H,14,15,16)
InChIKeySMKGUEAXUZYCRE-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.28
Rot. Bonds4

About 2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid

2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid (PubChem CID 46885567) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid
PubChem CID46885567
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid
SMILESCC(N)(Cc1ccc(S(=O)(=O)O)cc1)C(=O)O
InChIInChI=1S/C10H13NO5S/c1-10(11,9(12)13)6-7-2-4-8(5-3-7)17(14,15)16/h2-5H,6,11H2,1H3,(H,12,13)(H,14,15,16)
InChIKeySMKGUEAXUZYCRE-UHFFFAOYSA-N
XLogP0.28
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid?
The IUPAC name of 2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid (CID 46885567) is 2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid.
What is the SMILES notation for 2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid?
The canonical SMILES for 2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid is CC(N)(Cc1ccc(S(=O)(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid?
The InChIKey is SMKGUEAXUZYCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-10(11,9(12)13)6-7-2-4-8(5-3-7)17(14,15)16/h2-5H,6,11H2,1H3,(H,12,13)(H,14,15,16).
What are the key properties of 2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid?
2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid has a molecular weight of 259.28 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-3-(4-sulfophenyl)propanoic acid is sourced from PubChem (CID 46885567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).