2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid

C13H13NO6S — CID 23367264

IUPAC2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid
SMILESCC(Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1)C(=O)O
InChIInChI=1S/C13H13NO6S/c1-7(13(16)17)14-9-3-2-8-4-10(21(18,19)20)6-12(15)11(8)5-9/h2-7,14-15H,1H3,(H,16,17)(H,18,19,20)
InChIKeyRLLSYUQPSOHINL-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.68
Rot. Bonds4

About 2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid

2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid (PubChem CID 23367264) has the molecular formula C13H13NO6S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid
PubChem CID23367264
Molecular FormulaC13H13NO6S
Molecular Weight311.32 g/mol
Exact Mass311.05
IUPAC Name2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid
SMILESCC(Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1)C(=O)O
InChIInChI=1S/C13H13NO6S/c1-7(13(16)17)14-9-3-2-8-4-10(21(18,19)20)6-12(15)11(8)5-9/h2-7,14-15H,1H3,(H,16,17)(H,18,19,20)
InChIKeyRLLSYUQPSOHINL-UHFFFAOYSA-N
XLogP1.68
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
CID 88791911
(2S)-2-(4-sulfoanilino)propanoic acid
CID 87320516
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 154302550
4-hydroxy-6-[2-(2-hydroxyethylamino)ethylamino]naphthalene-2-sulfonic acid
CID 15450988
(2R)-2-(3,4-dihydroxyanilino)propanoic acid
CID 69224592
6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 88729795
4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
CID 54239227
6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57134662
2-(3-hydroxy-4-methylanilino)propanoic acid
CID 107700440
6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid
CID 174450871
4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid
CID 142136529

Frequently Asked Questions

What is the IUPAC name of 2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid?
The IUPAC name of 2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid (CID 23367264) is 2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid?
The canonical SMILES for 2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid is CC(Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1)C(=O)O.
What is the InChIKey of 2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid?
The InChIKey is RLLSYUQPSOHINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6S/c1-7(13(16)17)14-9-3-2-8-4-10(21(18,19)20)6-12(15)11(8)5-9/h2-7,14-15H,1H3,(H,16,17)(H,18,19,20).
What are the key properties of 2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid?
2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid has a molecular weight of 311.32 g/mol, XLogP of 1.68, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid is sourced from PubChem (CID 23367264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).